 Entering Gaussian System, Link 0=g09
 Input=ala_RR_Cis_Neu_CuCl_2.com
 Output=ala_RR_Cis_Neu_CuCl_2.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-6815.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      6816.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                13-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Tue Jul 13 11:07:39 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -------------------------
 Alanine_RR_Cis_Neu_CuCl_2
 -------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.63144  -0.52966  -0.71395 
 C                     2.74237  -0.86349   0.76255 
 C                     3.61276   0.16477   1.45801 
 H                     3.73303  -0.12053   2.49604 
 H                     3.15568   1.15024   1.40659 
 H                     4.6028    0.20876   1.00212 
 N                     1.3715   -0.86866   1.31308 
 H                     3.19336  -1.84132   0.86424 
 H                     1.00599  -1.81822   1.33604 
 H                     1.37939  -0.54831   2.27714 
 O                     3.63159  -0.74408  -1.49367 
 H                     4.37587  -1.16374  -1.05254 
 O                     1.63992  -0.04238  -1.17494 
 Cu                    0.12764   0.27833   0.10304 
 Cl                   -0.32729   2.40926  -0.62498 
 C                    -2.42721  -0.7834   -0.71468 
 C                    -2.74906   0.06632   0.49824 
 C                    -3.92243  -0.4412    1.31416 
 H                    -4.8138   -0.48436   0.70189 
 H                    -4.10665   0.23482   2.14303 
 H                    -3.72225  -1.43656   1.71074 
 N                    -1.52318   0.20736   1.28738 
 H                    -2.9818    1.04771   0.09432 
 H                    -1.57182   1.06302   1.83328 
 H                    -1.46407  -0.5516    1.9593 
 O                    -3.47112  -1.2345   -1.34507 
 H                    -3.19977  -1.72059  -2.12935 
 O                    -1.29903  -0.99144  -1.09076 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16          63          35          12          12          12           1           1
 AtmWgt=  15.9949146   1.0078250  15.9949146  62.9295992  34.9688527  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           1           0           3           3           0           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.2233000   0.8218740   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   8.0000000   1.0000000   8.0000000  29.0000000  17.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          14           1           1           1          16           1          16
 AtmWgt=   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250  15.9949146   1.0078250  15.9949146
 NucSpn=           1           2           1           1           1           0           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000
 AtZNuc=   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000   8.0000000   1.0000000   8.0000000
 Leave Link  101 at Tue Jul 13 11:07:40 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5178         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.2862         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.1971         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5161         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4773         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0816         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0832         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0875         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0908         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0177         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0159         calculate D2E/DX2 analytically  !
 ! R12   R(7,14)                 2.0801         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9616         calculate D2E/DX2 analytically  !
 ! R14   R(13,14)                2.0058         calculate D2E/DX2 analytically  !
 ! R15   R(14,15)                2.2974         calculate D2E/DX2 analytically  !
 ! R16   R(14,22)                2.033          calculate D2E/DX2 analytically  !
 ! R17   R(16,17)                1.5155         calculate D2E/DX2 analytically  !
 ! R18   R(16,26)                1.3002         calculate D2E/DX2 analytically  !
 ! R19   R(16,28)                1.2073         calculate D2E/DX2 analytically  !
 ! R20   R(17,18)                1.5166         calculate D2E/DX2 analytically  !
 ! R21   R(17,22)                1.4647         calculate D2E/DX2 analytically  !
 ! R22   R(17,23)                1.0865         calculate D2E/DX2 analytically  !
 ! R23   R(18,19)                1.0823         calculate D2E/DX2 analytically  !
 ! R24   R(18,20)                1.0853         calculate D2E/DX2 analytically  !
 ! R25   R(18,21)                1.09           calculate D2E/DX2 analytically  !
 ! R26   R(22,24)                1.0161         calculate D2E/DX2 analytically  !
 ! R27   R(22,25)                1.0154         calculate D2E/DX2 analytically  !
 ! R28   R(26,27)                0.9618         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             119.7511         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             121.6454         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            118.5858         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              109.8169         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              107.1858         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              108.7093         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              111.3562         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.3076         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              110.4094         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              108.947          calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              110.5848         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              110.897          calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              109.3074         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              108.0802         calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.9742         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              110.1779         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             110.2023         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,14)             109.6443         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             105.9971         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,14)             108.2295         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,14)            112.5065         calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            113.3617         calculate D2E/DX2 analytically  !
 ! A23   A(1,13,14)            116.3724         calculate D2E/DX2 analytically  !
 ! A24   A(7,14,13)             80.3068         calculate D2E/DX2 analytically  !
 ! A25   A(7,14,15)            144.5093         calculate D2E/DX2 analytically  !
 ! A26   A(7,14,22)             97.3214         calculate D2E/DX2 analytically  !
 ! A27   A(13,14,15)            95.4917         calculate D2E/DX2 analytically  !
 ! A28   A(15,14,22)            93.2211         calculate D2E/DX2 analytically  !
 ! A29   A(17,16,26)           114.3335         calculate D2E/DX2 analytically  !
 ! A30   A(17,16,28)           122.9829         calculate D2E/DX2 analytically  !
 ! A31   A(26,16,28)           122.6455         calculate D2E/DX2 analytically  !
 ! A32   A(16,17,18)           114.0321         calculate D2E/DX2 analytically  !
 ! A33   A(16,17,22)           107.9053         calculate D2E/DX2 analytically  !
 ! A34   A(16,17,23)           104.7385         calculate D2E/DX2 analytically  !
 ! A35   A(18,17,22)           112.9477         calculate D2E/DX2 analytically  !
 ! A36   A(18,17,23)           109.6664         calculate D2E/DX2 analytically  !
 ! A37   A(22,17,23)           107.0139         calculate D2E/DX2 analytically  !
 ! A38   A(17,18,19)           110.255          calculate D2E/DX2 analytically  !
 ! A39   A(17,18,20)           109.4963         calculate D2E/DX2 analytically  !
 ! A40   A(17,18,21)           111.0532         calculate D2E/DX2 analytically  !
 ! A41   A(19,18,20)           108.4881         calculate D2E/DX2 analytically  !
 ! A42   A(19,18,21)           108.7037         calculate D2E/DX2 analytically  !
 ! A43   A(20,18,21)           108.7899         calculate D2E/DX2 analytically  !
 ! A44   A(14,22,17)           111.6608         calculate D2E/DX2 analytically  !
 ! A45   A(14,22,24)           108.8108         calculate D2E/DX2 analytically  !
 ! A46   A(14,22,25)           111.3664         calculate D2E/DX2 analytically  !
 ! A47   A(17,22,24)           109.2974         calculate D2E/DX2 analytically  !
 ! A48   A(17,22,25)           109.4678         calculate D2E/DX2 analytically  !
 ! A49   A(24,22,25)           106.0629         calculate D2E/DX2 analytically  !
 ! A50   A(16,26,27)           110.1324         calculate D2E/DX2 analytically  !
 ! A51   L(13,14,22,7,-1)      177.6282         calculate D2E/DX2 analytically  !
 ! A52   L(13,14,22,7,-2)      191.9796         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            74.1191         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)          -164.7744         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)           -45.4253         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)          -104.3289         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)            16.7776         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)           136.1267         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)            3.4426         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)        -178.062          calculate D2E/DX2 analytically  !
 ! D9    D(2,1,13,14)           -0.9953         calculate D2E/DX2 analytically  !
 ! D10   D(11,1,13,14)        -179.4608         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,4)           -176.5072         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,3,5)             63.3372         calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,6)            -57.6715         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,4)             64.9295         calculate D2E/DX2 analytically  !
 ! D15   D(7,2,3,5)            -55.2262         calculate D2E/DX2 analytically  !
 ! D16   D(7,2,3,6)           -176.2348         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,4)            -57.329          calculate D2E/DX2 analytically  !
 ! D18   D(8,2,3,5)           -177.4847         calculate D2E/DX2 analytically  !
 ! D19   D(8,2,3,6)             61.5067         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,9)             96.3372         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,7,10)          -147.042          calculate D2E/DX2 analytically  !
 ! D22   D(1,2,7,14)           -22.6787         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,9)           -143.5333         calculate D2E/DX2 analytically  !
 ! D24   D(3,2,7,10)           -26.9126         calculate D2E/DX2 analytically  !
 ! D25   D(3,2,7,14)            97.4507         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,9)            -21.9132         calculate D2E/DX2 analytically  !
 ! D27   D(8,2,7,10)            94.7076         calculate D2E/DX2 analytically  !
 ! D28   D(8,2,7,14)          -140.9291         calculate D2E/DX2 analytically  !
 ! D29   D(2,7,14,13)           18.5861         calculate D2E/DX2 analytically  !
 ! D30   D(2,7,14,15)          -67.2665         calculate D2E/DX2 analytically  !
 ! D31   D(2,7,14,22)         -173.3935         calculate D2E/DX2 analytically  !
 ! D32   D(9,7,14,13)         -101.6239         calculate D2E/DX2 analytically  !
 ! D33   D(9,7,14,15)          172.5235         calculate D2E/DX2 analytically  !
 ! D34   D(9,7,14,22)           66.3965         calculate D2E/DX2 analytically  !
 ! D35   D(10,7,14,13)         141.5979         calculate D2E/DX2 analytically  !
 ! D36   D(10,7,14,15)          55.7452         calculate D2E/DX2 analytically  !
 ! D37   D(10,7,14,22)         -50.3817         calculate D2E/DX2 analytically  !
 ! D38   D(1,13,14,7)          -10.2856         calculate D2E/DX2 analytically  !
 ! D39   D(1,13,14,15)         134.1428         calculate D2E/DX2 analytically  !
 ! D40   D(1,13,22,17)        -147.8435         calculate D2E/DX2 analytically  !
 ! D41   D(1,13,22,24)          89.3202         calculate D2E/DX2 analytically  !
 ! D42   D(1,13,22,25)         -28.9372         calculate D2E/DX2 analytically  !
 ! D43   D(7,14,22,17)        -140.7398         calculate D2E/DX2 analytically  !
 ! D44   D(7,14,22,24)          98.5343         calculate D2E/DX2 analytically  !
 ! D45   D(7,14,22,25)         -18.0262         calculate D2E/DX2 analytically  !
 ! D46   D(15,14,22,17)         73.2197         calculate D2E/DX2 analytically  !
 ! D47   D(15,14,22,24)        -47.5062         calculate D2E/DX2 analytically  !
 ! D48   D(15,14,22,25)       -164.0667         calculate D2E/DX2 analytically  !
 ! D49   D(26,16,17,18)         39.2727         calculate D2E/DX2 analytically  !
 ! D50   D(26,16,17,22)        165.6209         calculate D2E/DX2 analytically  !
 ! D51   D(26,16,17,23)        -80.6162         calculate D2E/DX2 analytically  !
 ! D52   D(28,16,17,18)       -142.9213         calculate D2E/DX2 analytically  !
 ! D53   D(28,16,17,22)        -16.5731         calculate D2E/DX2 analytically  !
 ! D54   D(28,16,17,23)         97.1897         calculate D2E/DX2 analytically  !
 ! D55   D(17,16,26,27)        176.7348         calculate D2E/DX2 analytically  !
 ! D56   D(28,16,26,27)         -1.0794         calculate D2E/DX2 analytically  !
 ! D57   D(16,17,18,19)        -59.0061         calculate D2E/DX2 analytically  !
 ! D58   D(16,17,18,20)       -178.2953         calculate D2E/DX2 analytically  !
 ! D59   D(16,17,18,21)         61.545          calculate D2E/DX2 analytically  !
 ! D60   D(22,17,18,19)        177.3282         calculate D2E/DX2 analytically  !
 ! D61   D(22,17,18,20)         58.039          calculate D2E/DX2 analytically  !
 ! D62   D(22,17,18,21)        -62.1208         calculate D2E/DX2 analytically  !
 ! D63   D(23,17,18,19)         58.0697         calculate D2E/DX2 analytically  !
 ! D64   D(23,17,18,20)        -61.2195         calculate D2E/DX2 analytically  !
 ! D65   D(23,17,18,21)        178.6208         calculate D2E/DX2 analytically  !
 ! D66   D(16,17,22,14)         34.0663         calculate D2E/DX2 analytically  !
 ! D67   D(16,17,22,24)        154.5078         calculate D2E/DX2 analytically  !
 ! D68   D(16,17,22,25)        -89.7253         calculate D2E/DX2 analytically  !
 ! D69   D(18,17,22,14)        161.0476         calculate D2E/DX2 analytically  !
 ! D70   D(18,17,22,24)        -78.5109         calculate D2E/DX2 analytically  !
 ! D71   D(18,17,22,25)         37.2561         calculate D2E/DX2 analytically  !
 ! D72   D(23,17,22,14)        -78.1719         calculate D2E/DX2 analytically  !
 ! D73   D(23,17,22,24)         42.2695         calculate D2E/DX2 analytically  !
 ! D74   D(23,17,22,25)        158.0365         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    164 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 13 11:07:40 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.631443   -0.529663   -0.713947
      2          6           0        2.742366   -0.863492    0.762549
      3          6           0        3.612763    0.164765    1.458013
      4          1           0        3.733026   -0.120526    2.496039
      5          1           0        3.155682    1.150239    1.406585
      6          1           0        4.602796    0.208759    1.002124
      7          7           0        1.371504   -0.868657    1.313082
      8          1           0        3.193357   -1.841320    0.864242
      9          1           0        1.005993   -1.818215    1.336035
     10          1           0        1.379389   -0.548312    2.277136
     11          8           0        3.631586   -0.744084   -1.493667
     12          1           0        4.375872   -1.163736   -1.052543
     13          8           0        1.639921   -0.042375   -1.174943
     14         29           0        0.127643    0.278329    0.103039
     15         17           0       -0.327291    2.409258   -0.624980
     16          6           0       -2.427214   -0.783399   -0.714677
     17          6           0       -2.749056    0.066324    0.498236
     18          6           0       -3.922434   -0.441196    1.314164
     19          1           0       -4.813797   -0.484362    0.701886
     20          1           0       -4.106647    0.234818    2.143032
     21          1           0       -3.722250   -1.436563    1.710741
     22          7           0       -1.523184    0.207361    1.287375
     23          1           0       -2.981797    1.047712    0.094321
     24          1           0       -1.571816    1.063021    1.833278
     25          1           0       -1.464071   -0.551603    1.959302
     26          8           0       -3.471118   -1.234501   -1.345067
     27          1           0       -3.199774   -1.720586   -2.129350
     28          8           0       -1.299028   -0.991443   -1.090764
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517823   0.000000
     3  C    2.482464   1.516105   0.000000
     4  H    3.418317   2.130351   1.083214   0.000000
     5  H    2.755640   2.154234   1.087532   1.770616   0.000000
     6  H    2.715953   2.160629   1.090842   1.759747   1.773164
     7  N    2.410645   1.477287   2.472288   2.745155   2.695918
     8  H    2.127645   1.081611   2.133739   2.432105   3.040556
     9  H    2.916313   2.062856   3.277551   3.415328   3.665769
    10  H    3.242617   2.061800   2.483425   2.402192   2.607326
    11  O    1.286167   2.428061   3.088491   4.039414   3.496628
    12  H    1.886724   2.460294   2.941112   3.754194   3.590356
    13  O    1.197114   2.375604   3.296585   4.226500   3.222444
    14  Cu   2.754874   2.928393   3.740978   4.345609   3.410056
    15  Cl   4.171244   4.696693   4.990054   5.711982   4.224155
    16  C    5.065017   5.377097   6.488522   6.978299   6.277534
    17  C    5.547464   5.575853   6.434563   6.785537   6.071730
    18  C    6.861076   6.700908   7.560891   7.752788   7.255407
    19  H    7.578802   7.565912   8.485282   8.740683   8.165851
    20  H    7.358574   7.072552   7.750061   7.855658   7.356750
    21  H    6.860830   6.558867   7.512026   7.611162   7.354591
    22  N    4.670056   4.429118   5.138957   5.403344   4.774413
    23  H    5.886414   6.071678   6.791721   7.226471   6.277037
    24  H    5.166467   4.844593   5.275182   5.475526   4.747516
    25  H    4.890805   4.384473   5.151574   5.242493   4.954178
    26  O    6.175464   6.571687   7.745745   8.239826   7.561286
    27  H    6.117578   6.663837   7.926814   8.486350   7.818970
    28  O    3.975404   4.447922   5.653209   6.240611   5.537869
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.420346   0.000000
     8  H    2.491657   2.113452   0.000000
     9  H    4.142114   1.017735   2.237785   0.000000
    10  H    3.548121   1.015915   2.637919   1.624115   0.000000
    11  O    2.842557   3.605736   2.637367   4.006833   4.396552
    12  H    2.481309   3.835294   2.351920   4.182073   4.521551
    13  O    3.685284   2.635348   3.131716   3.140141   3.498671
    14  Cu   4.565105   2.080137   3.804069   2.585977   2.641382
    15  Cl   5.638743   4.169738   5.716656   4.847139   4.481323
    16  C    7.304302   4.306894   5.933212   4.130760   4.847312
    17  C    7.370476   4.303159   6.251827   4.284132   4.537215
    18  C    8.555662   5.311168   7.266172   5.117231   5.389630
    19  H    9.446840   6.227294   8.122943   6.004271   6.390701
    20  H    8.783891   5.649479   7.696474   5.568238   5.543272
    21  H    8.515610   5.140718   6.978969   4.758397   5.209272
    22  N    6.132618   3.088316   5.159641   3.240689   3.158417
    23  H    7.684660   4.910100   6.860890   5.065359   5.131463
    24  H    6.288594   3.558808   5.664018   3.897932   3.391609
    25  H    6.188798   2.925510   4.955216   2.844993   2.861170
    26  O    8.531142   5.536297   7.047305   5.251053   6.092506
    27  H    8.626042   5.785560   7.060332   5.450404   6.462204
    28  O    6.375907   3.595176   4.972511   3.447612   4.325856
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.961592   0.000000
    13  O    2.135582   2.959368   0.000000
    14  Cu   3.984020   4.632750   2.005760   0.000000
    15  Cl   5.135259   5.921895   3.191064   2.297354   0.000000
    16  C    6.108799   6.822081   4.159633   2.884999   3.822405
    17  C    6.733278   7.394766   4.698347   2.911447   3.551887
    18  C    8.064668   8.659402   6.106923   4.288084   4.981006
    19  H    8.729972   9.380276   6.735601   5.035687   5.501122
    20  H    8.606049   9.171738   6.641448   4.700285   5.164650
    21  H    8.051501   8.560943   6.246904   4.510791   5.636637
    22  N    5.933894   6.492610   4.016293   2.032958   3.152081
    23  H    7.033425   7.767953   4.915241   3.203224   3.068811
    24  H    6.435028   6.975773   4.537240   2.549045   3.066632
    25  H    6.158390   6.599307   4.440447   2.582257   4.091147
    26  O    7.121165   7.852759   5.250983   4.163742   4.866123
    27  H    6.930016   7.672028   5.210560   4.477826   5.250705
    28  O    4.953228   5.677644   3.089537   2.252305   3.567351
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.515510   0.000000
    18  C    2.543419   1.516618   0.000000
    19  H    2.791389   2.146598   1.082255   0.000000
    20  H    3.467530   2.139345   1.085335   1.759029   0.000000
    21  H    2.826021   2.162393   1.090001   1.765205   1.768658
    22  N    2.409790   1.464716   2.485507   3.413123   2.721614
    23  H    2.077260   1.086480   2.142350   2.464267   2.474530
    24  H    3.260835   2.040009   2.838583   3.766282   2.684630
    25  H    2.851585   2.041503   2.544001   3.578586   2.763227
    26  O    1.300238   2.368815   2.811499   2.560373   3.837920
    27  H    1.864529   3.209424   3.743910   3.485573   4.785318
    28  O    1.207281   2.397159   3.601209   3.977980   4.454647
                   21         22         23         24         25
    21  H    0.000000
    22  N    2.778060   0.000000
    23  H    3.054948   2.063279   0.000000
    24  H    3.299591   1.016134   2.238806   0.000000
    25  H    2.438095   1.015385   2.887811   1.623115   0.000000
    26  O    3.072761   3.578151   2.742220   4.357503   3.925996
    27  H    3.885865   4.266374   3.557485   5.108927   4.593067
    28  O    3.730760   2.672625   2.897290   3.584028   3.086033
                   26         27         28
    26  O    0.000000
    27  H    0.961772   0.000000
    28  O    2.200391   2.285420   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.631443   -0.529663   -0.713947
      2          6           0        2.742366   -0.863492    0.762549
      3          6           0        3.612763    0.164765    1.458013
      4          1           0        3.733026   -0.120526    2.496039
      5          1           0        3.155682    1.150239    1.406585
      6          1           0        4.602796    0.208759    1.002124
      7          7           0        1.371504   -0.868657    1.313082
      8          1           0        3.193357   -1.841320    0.864242
      9          1           0        1.005993   -1.818215    1.336035
     10          1           0        1.379389   -0.548312    2.277136
     11          8           0        3.631586   -0.744084   -1.493667
     12          1           0        4.375872   -1.163736   -1.052543
     13          8           0        1.639921   -0.042375   -1.174943
     14         29           0        0.127643    0.278329    0.103039
     15         17           0       -0.327291    2.409258   -0.624980
     16          6           0       -2.427214   -0.783399   -0.714677
     17          6           0       -2.749056    0.066324    0.498236
     18          6           0       -3.922434   -0.441196    1.314164
     19          1           0       -4.813797   -0.484362    0.701886
     20          1           0       -4.106647    0.234818    2.143032
     21          1           0       -3.722250   -1.436563    1.710741
     22          7           0       -1.523184    0.207361    1.287375
     23          1           0       -2.981797    1.047712    0.094321
     24          1           0       -1.571816    1.063021    1.833278
     25          1           0       -1.464071   -0.551603    1.959302
     26          8           0       -3.471118   -1.234501   -1.345067
     27          1           0       -3.199774   -1.720586   -2.129350
     28          8           0       -1.299028   -0.991443   -1.090764
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8699432      0.3076724      0.3013179
 Leave Link  202 at Tue Jul 13 11:07:40 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.4296960083 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2187
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.60D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.36%
 GePol: Cavity surface area                          =    297.379 Ang**2
 GePol: Cavity volume                                =    305.883 Ang**3
 Leave Link  301 at Tue Jul 13 11:07:40 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.26D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.74D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 13 11:07:41 2021, MaxMem=  4294967296 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 13 11:07:41 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04630992718    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Tue Jul 13 11:07:43 2021, MaxMem=  4294967296 cpu:        30.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14348907.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2174.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.20D-15 for   1641    456.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2174.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.39D-08 for   1735   1634.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.66D-15 for    665.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.29D-14 for   1655    461.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    980.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.49D-16 for   1808    317.
 E= -2745.99929018274    
 DIIS: error= 5.81D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2745.99929018274     IErMin= 1 ErrMin= 5.81D-02
 ErrMax= 5.81D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D+01 BMatP= 1.36D+01
 IDIUse=3 WtCom= 4.19D-01 WtEn= 5.81D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.753 Goal=   None    Shift=    0.000
 Gap=     0.578 Goal=   None    Shift=    0.000
 GapD=    0.578 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=2.39D-01 MaxDP=3.72D+01              OVMax= 7.13D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.68D-02    CP:  1.52D+00
 E= -2746.53126465144     Delta-E=       -0.531974468703 Rises=F Damp=T
 DIIS: error= 2.76D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2746.53126465144     IErMin= 2 ErrMin= 2.76D-02
 ErrMax= 2.76D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D+00 BMatP= 1.36D+01
 IDIUse=3 WtCom= 7.24D-01 WtEn= 2.76D-01
 Coeff-Com:  0.251D+00 0.749D+00
 Coeff-En:   0.333D+00 0.667D+00
 Coeff:      0.274D+00 0.726D+00
 Gap=     0.472 Goal=   None    Shift=    0.000
 Gap=     0.025 Goal=   None    Shift=    0.000
 RMSDP=1.61D-01 MaxDP=2.36D+01 DE=-5.32D-01 OVMax= 5.44D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.07D-02    CP:  4.72D-01  2.41D-01
 E= -2747.53722734374     Delta-E=       -1.005962692291 Rises=F Damp=F
 DIIS: error= 6.85D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.53722734374     IErMin= 3 ErrMin= 6.85D-03
 ErrMax= 6.85D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-01 BMatP= 2.31D+00
 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.85D-02
 Coeff-Com:  0.913D-01-0.862D-02 0.917D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.851D-01-0.803D-02 0.923D+00
 Gap=     0.366 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.09D-02 MaxDP=1.69D+00 DE=-1.01D+00 OVMax= 1.36D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.04D-03    CP:  5.18D-01  1.73D-01  9.60D-01
 E= -2747.57189823554     Delta-E=       -0.034670891809 Rises=F Damp=F
 DIIS: error= 3.48D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57189823554     IErMin= 4 ErrMin= 3.48D-03
 ErrMax= 3.48D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-02 BMatP= 2.40D-01
 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.48D-02
 Coeff-Com:  0.111D-01-0.282D-01 0.434D+00 0.583D+00
 Coeff-En:   0.000D+00 0.000D+00 0.124D+00 0.876D+00
 Coeff:      0.107D-01-0.273D-01 0.424D+00 0.593D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=2.16D-03 MaxDP=2.35D-01 DE=-3.47D-02 OVMax= 2.96D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.63D-03    CP:  5.11D-01  1.81D-01  9.86D-01  1.08D+00
 E= -2747.58678121050     Delta-E=       -0.014882974956 Rises=F Damp=F
 DIIS: error= 1.59D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58678121050     IErMin= 5 ErrMin= 1.59D-03
 ErrMax= 1.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 8.56D-02
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
 Coeff-Com: -0.126D-01 0.102D-01 0.663D-01 0.226D+00 0.710D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.124D-01 0.100D-01 0.653D-01 0.222D+00 0.715D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.30D-03 MaxDP=1.78D-01 DE=-1.49D-02 OVMax= 1.97D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.91D-04    CP:  5.08D-01  1.91D-01  1.00D+00  1.09D+00  1.09D+00
 E= -2747.58887593289     Delta-E=       -0.002094722392 Rises=F Damp=F
 DIIS: error= 1.05D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58887593289     IErMin= 6 ErrMin= 1.05D-03
 ErrMax= 1.05D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-03 BMatP= 1.02D-02
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02
 Coeff-Com: -0.914D-02 0.217D-01-0.373D-01-0.172D-02 0.276D+00 0.751D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.904D-02 0.215D-01-0.369D-01-0.170D-02 0.273D+00 0.753D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.18D-03 MaxDP=1.31D-01 DE=-2.09D-03 OVMax= 1.17D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.74D-04    CP:  5.04D-01  1.99D-01  1.02D+00  1.10D+00  1.22D+00
                    CP:  1.34D+00
 E= -2747.58946089977     Delta-E=       -0.000584966874 Rises=F Damp=F
 DIIS: error= 2.97D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58946089977     IErMin= 7 ErrMin= 2.97D-04
 ErrMax= 2.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-04 BMatP= 2.42D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03
 Coeff-Com: -0.372D-03 0.370D-02-0.212D-01-0.505D-01-0.151D+00 0.107D+00
 Coeff-Com:  0.111D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.371D-03 0.369D-02-0.212D-01-0.503D-01-0.150D+00 0.107D+00
 Coeff:      0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.13D-04 MaxDP=7.50D-02 DE=-5.85D-04 OVMax= 9.40D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.27D-04    CP:  5.02D-01  2.03D-01  1.02D+00  1.11D+00  1.31D+00
                    CP:  1.64D+00  1.49D+00
 E= -2747.58961656485     Delta-E=       -0.000155665079 Rises=F Damp=F
 DIIS: error= 6.94D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58961656485     IErMin= 8 ErrMin= 6.94D-05
 ErrMax= 6.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 2.64D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.850D-03-0.817D-03-0.421D-02-0.191D-01-0.879D-01-0.399D-01
 Coeff-Com:  0.456D+00 0.695D+00
 Coeff:      0.850D-03-0.817D-03-0.421D-02-0.191D-01-0.879D-01-0.399D-01
 Coeff:      0.456D+00 0.695D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.07D-04 MaxDP=1.60D-02 DE=-1.56D-04 OVMax= 1.91D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.80D-05    CP:  5.01D-01  2.03D-01  1.02D+00  1.11D+00  1.32D+00
                    CP:  1.70D+00  1.53D+00  1.01D+00
 E= -2747.58963039093     Delta-E=       -0.000013826081 Rises=F Damp=F
 DIIS: error= 4.11D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58963039093     IErMin= 9 ErrMin= 4.11D-05
 ErrMax= 4.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 3.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03-0.194D-03 0.184D-02 0.339D-02 0.116D-01-0.183D-01
 Coeff-Com: -0.815D-01 0.123D+00 0.959D+00
 Coeff:      0.158D-03-0.194D-03 0.184D-02 0.339D-02 0.116D-01-0.183D-01
 Coeff:     -0.815D-01 0.123D+00 0.959D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.93D-05 MaxDP=1.39D-02 DE=-1.38D-05 OVMax= 9.08D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.22D-05    CP:  5.01D-01  2.03D-01  1.02D+00  1.10D+00  1.31D+00
                    CP:  1.69D+00  1.52D+00  1.14D+00  1.46D+00
 E= -2747.58963366443     Delta-E=       -0.000003273508 Rises=F Damp=F
 DIIS: error= 2.75D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58963366443     IErMin=10 ErrMin= 2.75D-05
 ErrMax= 2.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 4.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.861D-04 0.126D-03 0.185D-02 0.478D-02 0.191D-01-0.671D-02
 Coeff-Com: -0.114D+00-0.596D-01 0.430D+00 0.725D+00
 Coeff:     -0.861D-04 0.126D-03 0.185D-02 0.478D-02 0.191D-01-0.671D-02
 Coeff:     -0.114D+00-0.596D-01 0.430D+00 0.725D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.14D-05 MaxDP=5.24D-03 DE=-3.27D-06 OVMax= 6.88D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  5.01D-01  2.03D-01  1.02D+00  1.10D+00  1.30D+00
                    CP:  1.69D+00  1.55D+00  1.22D+00  1.59D+00  1.17D+00
 E= -2747.58963530668     Delta-E=       -0.000001642246 Rises=F Damp=F
 DIIS: error= 2.52D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58963530668     IErMin=11 ErrMin= 2.52D-05
 ErrMax= 2.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-07 BMatP= 2.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.752D-04 0.881D-04 0.484D-03 0.102D-02 0.238D-02-0.984D-03
 Coeff-Com: -0.176D-01-0.427D-01-0.961D-01 0.230D+00 0.923D+00
 Coeff:     -0.752D-04 0.881D-04 0.484D-03 0.102D-02 0.238D-02-0.984D-03
 Coeff:     -0.176D-01-0.427D-01-0.961D-01 0.230D+00 0.923D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=2.07D-03 DE=-1.64D-06 OVMax= 7.54D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.06D-06    CP:  5.01D-01  2.03D-01  1.02D+00  1.10D+00  1.30D+00
                    CP:  1.69D+00  1.57D+00  1.28D+00  1.63D+00  1.33D+00
                    CP:  1.56D+00
 E= -2747.58963659983     Delta-E=       -0.000001293152 Rises=F Damp=F
 DIIS: error= 2.29D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58963659983     IErMin=12 ErrMin= 2.29D-05
 ErrMax= 2.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 9.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.661D-04-0.126D-03-0.103D-02-0.258D-02-0.109D-01 0.424D-02
 Coeff-Com:  0.613D-01 0.366D-01-0.214D+00-0.421D+00-0.910D-01 0.164D+01
 Coeff:      0.661D-04-0.126D-03-0.103D-02-0.258D-02-0.109D-01 0.424D-02
 Coeff:      0.613D-01 0.366D-01-0.214D+00-0.421D+00-0.910D-01 0.164D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.70D-05 MaxDP=2.46D-03 DE=-1.29D-06 OVMax= 1.29D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.04D-06    CP:  5.01D-01  2.03D-01  1.02D+00  1.10D+00  1.30D+00
                    CP:  1.68D+00  1.57D+00  1.32D+00  1.71D+00  1.57D+00
                    CP:  2.06D+00  2.18D+00
 E= -2747.58963833762     Delta-E=       -0.000001737789 Rises=F Damp=F
 DIIS: error= 1.73D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58963833762     IErMin=13 ErrMin= 1.73D-05
 ErrMax= 1.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 5.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.614D-04-0.840D-04-0.542D-03-0.672D-03 0.808D-03 0.482D-02
 Coeff-Com:  0.823D-02 0.150D-01 0.858D-01-0.118D+00-0.724D+00-0.187D+00
 Coeff-Com:  0.192D+01
 Coeff:      0.614D-04-0.840D-04-0.542D-03-0.672D-03 0.808D-03 0.482D-02
 Coeff:      0.823D-02 0.150D-01 0.858D-01-0.118D+00-0.724D+00-0.187D+00
 Coeff:      0.192D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.56D-05 MaxDP=2.94D-03 DE=-1.74D-06 OVMax= 1.82D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.68D-06    CP:  5.01D-01  2.03D-01  1.02D+00  1.10D+00  1.30D+00
                    CP:  1.67D+00  1.57D+00  1.36D+00  1.74D+00  1.80D+00
                    CP:  2.57D+00  3.00D+00  2.58D+00
 E= -2747.58963999082     Delta-E=       -0.000001653200 Rises=F Damp=F
 DIIS: error= 8.88D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58963999082     IErMin=14 ErrMin= 8.88D-06
 ErrMax= 8.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 3.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04 0.576D-04 0.165D-03 0.639D-03 0.447D-02-0.103D-02
 Coeff-Com: -0.213D-01-0.121D-01 0.126D+00 0.156D+00-0.246D+00-0.966D+00
 Coeff-Com:  0.794D+00 0.117D+01
 Coeff:      0.104D-04 0.576D-04 0.165D-03 0.639D-03 0.447D-02-0.103D-02
 Coeff:     -0.213D-01-0.121D-01 0.126D+00 0.156D+00-0.246D+00-0.966D+00
 Coeff:      0.794D+00 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=1.74D-03 DE=-1.65D-06 OVMax= 1.40D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.63D-06    CP:  5.01D-01  2.03D-01  1.02D+00  1.10D+00  1.30D+00
                    CP:  1.67D+00  1.57D+00  1.38D+00  1.78D+00  1.94D+00
                    CP:  2.80D+00  3.00D+00  3.00D+00  2.05D+00
 E= -2747.58964059884     Delta-E=       -0.000000608020 Rises=F Damp=F
 DIIS: error= 2.90D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58964059884     IErMin=15 ErrMin= 2.90D-06
 ErrMax= 2.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 1.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-04 0.287D-04 0.297D-03 0.442D-03 0.588D-03-0.312D-02
 Coeff-Com: -0.778D-02-0.460D-02 0.176D-01 0.770D-01 0.136D+00-0.242D+00
 Coeff-Com: -0.349D+00 0.361D+00 0.101D+01
 Coeff:     -0.117D-04 0.287D-04 0.297D-03 0.442D-03 0.588D-03-0.312D-02
 Coeff:     -0.778D-02-0.460D-02 0.176D-01 0.770D-01 0.136D+00-0.242D+00
 Coeff:     -0.349D+00 0.361D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.94D-06 MaxDP=7.13D-04 DE=-6.08D-07 OVMax= 5.55D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.66D-06    CP:  5.01D-01  2.03D-01  1.02D+00  1.10D+00  1.30D+00
                    CP:  1.67D+00  1.57D+00  1.38D+00  1.80D+00  2.00D+00
                    CP:  2.80D+00  3.00D+00  3.00D+00  2.52D+00  1.54D+00
 E= -2747.58964068729     Delta-E=       -0.000000088448 Rises=F Damp=F
 DIIS: error= 8.70D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58964068729     IErMin=16 ErrMin= 8.70D-07
 ErrMax= 8.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-09 BMatP= 3.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.526D-05-0.163D-05 0.344D-04-0.312D-04-0.874D-03-0.648D-03
 Coeff-Com:  0.291D-02 0.243D-02-0.211D-01-0.199D-01 0.727D-01 0.156D+00
 Coeff-Com: -0.228D+00-0.180D+00 0.214D+00 0.100D+01
 Coeff:     -0.526D-05-0.163D-05 0.344D-04-0.312D-04-0.874D-03-0.648D-03
 Coeff:      0.291D-02 0.243D-02-0.211D-01-0.199D-01 0.727D-01 0.156D+00
 Coeff:     -0.228D+00-0.180D+00 0.214D+00 0.100D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.84D-06 MaxDP=1.83D-04 DE=-8.84D-08 OVMax= 1.30D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.80D-07    CP:  5.01D-01  2.02D-01  1.02D+00  1.10D+00  1.30D+00
                    CP:  1.67D+00  1.57D+00  1.39D+00  1.80D+00  2.02D+00
                    CP:  2.81D+00  3.00D+00  3.00D+00  2.64D+00  1.68D+00
                    CP:  1.29D+00
 E= -2747.58964069645     Delta-E=       -0.000000009157 Rises=F Damp=F
 DIIS: error= 7.72D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58964069645     IErMin=17 ErrMin= 7.72D-07
 ErrMax= 7.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 6.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-05-0.697D-05-0.506D-04-0.576D-04 0.264D-04 0.703D-03
 Coeff-Com:  0.911D-03 0.430D-03-0.182D-02-0.117D-01-0.251D-01 0.456D-01
 Coeff-Com:  0.610D-01-0.765D-01-0.196D+00 0.663D-01 0.114D+01
 Coeff:      0.130D-05-0.697D-05-0.506D-04-0.576D-04 0.264D-04 0.703D-03
 Coeff:      0.911D-03 0.430D-03-0.182D-02-0.117D-01-0.251D-01 0.456D-01
 Coeff:      0.610D-01-0.765D-01-0.196D+00 0.663D-01 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=2.12D-04 DE=-9.16D-09 OVMax= 5.23D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.89D-07    CP:  5.01D-01  2.02D-01  1.02D+00  1.10D+00  1.30D+00
                    CP:  1.67D+00  1.57D+00  1.39D+00  1.80D+00  2.02D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  2.67D+00  1.70D+00
                    CP:  1.33D+00  1.48D+00
 E= -2747.58964069897     Delta-E=       -0.000000002527 Rises=F Damp=F
 DIIS: error= 7.64D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58964069897     IErMin=18 ErrMin= 7.64D-07
 ErrMax= 7.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-10 BMatP= 1.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-05 0.577D-06-0.158D-04 0.414D-05 0.223D-03 0.318D-03
 Coeff-Com: -0.657D-03-0.897D-03 0.371D-02 0.422D-02-0.156D-01-0.314D-01
 Coeff-Com:  0.528D-01 0.373D-01-0.669D-01-0.229D+00 0.683D-01 0.118D+01
 Coeff:      0.101D-05 0.577D-06-0.158D-04 0.414D-05 0.223D-03 0.318D-03
 Coeff:     -0.657D-03-0.897D-03 0.371D-02 0.422D-02-0.156D-01-0.314D-01
 Coeff:      0.528D-01 0.373D-01-0.669D-01-0.229D+00 0.683D-01 0.118D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.09D-07 MaxDP=1.06D-04 DE=-2.53D-09 OVMax= 3.54D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  5.01D-01  2.02D-01  1.02D+00  1.10D+00  1.30D+00
                    CP:  1.67D+00  1.57D+00  1.39D+00  1.81D+00  2.03D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  2.67D+00  1.72D+00
                    CP:  1.35D+00  1.75D+00  1.38D+00
 E= -2747.58964070045     Delta-E=       -0.000000001472 Rises=F Damp=F
 DIIS: error= 6.65D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58964070045     IErMin=19 ErrMin= 6.65D-07
 ErrMax= 6.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 6.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-06 0.250D-05 0.134D-04 0.638D-05-0.886D-04-0.268D-03
 Coeff-Com:  0.173D-04 0.135D-03-0.347D-03 0.142D-02 0.831D-02-0.915D-02
 Coeff-Com: -0.205D-01 0.199D-01 0.638D-01-0.761D-02-0.371D+00-0.930D-01
 Coeff-Com:  0.141D+01
 Coeff:     -0.210D-06 0.250D-05 0.134D-04 0.638D-05-0.886D-04-0.268D-03
 Coeff:      0.173D-04 0.135D-03-0.347D-03 0.142D-02 0.831D-02-0.915D-02
 Coeff:     -0.205D-01 0.199D-01 0.638D-01-0.761D-02-0.371D+00-0.930D-01
 Coeff:      0.141D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.46D-07 MaxDP=5.38D-05 DE=-1.47D-09 OVMax= 3.47D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  5.01D-01  2.02D-01  1.02D+00  1.10D+00  1.30D+00
                    CP:  1.67D+00  1.57D+00  1.39D+00  1.81D+00  2.03D+00
                    CP:  2.85D+00  3.00D+00  3.00D+00  2.67D+00  1.72D+00
                    CP:  1.36D+00  1.89D+00  1.73D+00  1.63D+00
 E= -2747.58964070162     Delta-E=       -0.000000001171 Rises=F Damp=F
 DIIS: error= 5.37D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58964070162     IErMin=20 ErrMin= 5.37D-07
 ErrMax= 5.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 3.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.462D-06 0.291D-07 0.173D-04 0.196D-05-0.166D-03-0.339D-03
 Coeff-Com:  0.396D-03 0.774D-03-0.164D-02-0.237D-02 0.110D-01 0.160D-01
 Coeff-Com: -0.375D-01-0.189D-01 0.639D-01 0.148D+00-0.148D+00-0.866D+00
 Coeff-Com:  0.397D+00 0.144D+01
 Coeff:     -0.462D-06 0.291D-07 0.173D-04 0.196D-05-0.166D-03-0.339D-03
 Coeff:      0.396D-03 0.774D-03-0.164D-02-0.237D-02 0.110D-01 0.160D-01
 Coeff:     -0.375D-01-0.189D-01 0.639D-01 0.148D+00-0.148D+00-0.866D+00
 Coeff:      0.397D+00 0.144D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.44D-07 MaxDP=3.34D-05 DE=-1.17D-09 OVMax= 4.46D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58964070213     Delta-E=       -0.000000000516 Rises=F Damp=F
 DIIS: error= 3.67D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58964070213     IErMin=20 ErrMin= 3.67D-07
 ErrMax= 3.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 2.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-05-0.473D-05 0.768D-06 0.610D-04 0.129D-03-0.225D-04
 Coeff-Com: -0.472D-04 0.315D-03-0.386D-03-0.352D-02 0.648D-02 0.684D-02
 Coeff-Com: -0.143D-01-0.306D-01 0.287D-01 0.223D+00-0.734D-01-0.911D+00
 Coeff-Com:  0.209D+00 0.156D+01
 Coeff:     -0.176D-05-0.473D-05 0.768D-06 0.610D-04 0.129D-03-0.225D-04
 Coeff:     -0.472D-04 0.315D-03-0.386D-03-0.352D-02 0.648D-02 0.684D-02
 Coeff:     -0.143D-01-0.306D-01 0.287D-01 0.223D+00-0.734D-01-0.911D+00
 Coeff:      0.209D+00 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.84D-07 MaxDP=4.61D-05 DE=-5.16D-10 OVMax= 4.58D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.31D-07    CP:  1.00D+00
 E= -2747.58964070287     Delta-E=       -0.000000000736 Rises=F Damp=F
 DIIS: error= 2.00D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58964070287     IErMin=20 ErrMin= 2.00D-07
 ErrMax= 2.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-11 BMatP= 1.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-04-0.156D-05 0.880D-04 0.205D-03-0.175D-03-0.486D-03
 Coeff-Com:  0.349D-03 0.116D-02-0.466D-02-0.513D-02 0.164D-01 0.608D-02
 Coeff-Com: -0.362D-01-0.615D-01 0.110D+00 0.413D+00-0.348D+00-0.705D+00
 Coeff-Com:  0.262D+00 0.135D+01
 Coeff:     -0.106D-04-0.156D-05 0.880D-04 0.205D-03-0.175D-03-0.486D-03
 Coeff:      0.349D-03 0.116D-02-0.466D-02-0.513D-02 0.164D-01 0.608D-02
 Coeff:     -0.362D-01-0.615D-01 0.110D+00 0.413D+00-0.348D+00-0.705D+00
 Coeff:      0.262D+00 0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.45D-07 MaxDP=2.02D-05 DE=-7.36D-10 OVMax= 3.06D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.00D+00  1.50D+00
 E= -2747.58964070313     Delta-E=       -0.000000000262 Rises=F Damp=F
 DIIS: error= 7.92D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58964070313     IErMin=20 ErrMin= 7.92D-08
 ErrMax= 7.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 4.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-06-0.131D-04-0.105D-04-0.180D-04-0.659D-04-0.158D-03
 Coeff-Com:  0.157D-03 0.486D-03-0.259D-02 0.374D-03 0.588D-02 0.413D-02
 Coeff-Com: -0.220D-01-0.630D-01 0.123D+00 0.289D+00-0.265D+00-0.576D+00
 Coeff-Com:  0.360D+00 0.115D+01
 Coeff:     -0.108D-06-0.131D-04-0.105D-04-0.180D-04-0.659D-04-0.158D-03
 Coeff:      0.157D-03 0.486D-03-0.259D-02 0.374D-03 0.588D-02 0.413D-02
 Coeff:     -0.220D-01-0.630D-01 0.123D+00 0.289D+00-0.265D+00-0.576D+00
 Coeff:      0.360D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=2.18D-05 DE=-2.62D-10 OVMax= 1.48D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.94D-08    CP:  1.00D+00  1.67D+00  1.72D+00
 E= -2747.58964070315     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.25D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58964070315     IErMin=20 ErrMin= 2.25D-08
 ErrMax= 2.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 1.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.540D-05-0.129D-04 0.114D-04 0.700D-04 0.818D-04-0.326D-03
 Coeff-Com: -0.409D-03 0.527D-03 0.496D-03-0.994D-03 0.100D-02 0.371D-02
 Coeff-Com: -0.539D-02-0.406D-01 0.425D-01 0.942D-01-0.643D-01-0.235D+00
 Coeff-Com:  0.712D-01 0.113D+01
 Coeff:     -0.540D-05-0.129D-04 0.114D-04 0.700D-04 0.818D-04-0.326D-03
 Coeff:     -0.409D-03 0.527D-03 0.496D-03-0.994D-03 0.100D-02 0.371D-02
 Coeff:     -0.539D-02-0.406D-01 0.425D-01 0.942D-01-0.643D-01-0.235D+00
 Coeff:      0.712D-01 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.58D-08 MaxDP=8.06D-06 DE=-2.46D-11 OVMax= 3.98D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.56D-08    CP:  1.00D+00  1.72D+00  1.64D+00  1.26D+00
 E= -2747.58964070323     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58964070323     IErMin=20 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-13 BMatP= 2.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.359D-05 0.106D-04 0.386D-04 0.698D-04-0.111D-03-0.202D-03
 Coeff-Com:  0.543D-03 0.710D-04-0.137D-02-0.260D-03 0.530D-02 0.934D-02
 Coeff-Com: -0.367D-01-0.396D-01 0.832D-01 0.832D-01-0.145D+00-0.184D+00
 Coeff-Com:  0.376D+00 0.851D+00
 Coeff:     -0.359D-05 0.106D-04 0.386D-04 0.698D-04-0.111D-03-0.202D-03
 Coeff:      0.543D-03 0.710D-04-0.137D-02-0.260D-03 0.530D-02 0.934D-02
 Coeff:     -0.367D-01-0.396D-01 0.832D-01 0.832D-01-0.145D+00-0.184D+00
 Coeff:      0.376D+00 0.851D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.22D-08 MaxDP=4.02D-06 DE=-7.19D-11 OVMax= 8.79D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.00D+00  1.72D+00  1.58D+00  1.39D+00  1.35D+00
 E= -2747.58964070316     Delta-E=        0.000000000062 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58964070323     IErMin=20 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 5.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.623D-05 0.264D-05-0.198D-04-0.141D-04 0.699D-04 0.275D-03
 Coeff-Com: -0.280D-03-0.432D-03-0.372D-04 0.161D-02 0.333D-02-0.567D-02
 Coeff-Com: -0.198D-01 0.120D-01 0.369D-01-0.443D-02-0.753D-01-0.897D-01
 Coeff-Com:  0.317D+00 0.824D+00
 Coeff:      0.623D-05 0.264D-05-0.198D-04-0.141D-04 0.699D-04 0.275D-03
 Coeff:     -0.280D-03-0.432D-03-0.372D-04 0.161D-02 0.333D-02-0.567D-02
 Coeff:     -0.198D-01 0.120D-01 0.369D-01-0.443D-02-0.753D-01-0.897D-01
 Coeff:      0.317D+00 0.824D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.30D-08 MaxDP=2.25D-06 DE= 6.18D-11 OVMax= 2.51D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.70D-09    CP:  1.00D+00  1.71D+00  1.55D+00  1.42D+00  1.49D+00
                    CP:  1.35D+00
 E= -2747.58964070319     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 9.37D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58964070323     IErMin=20 ErrMin= 9.37D-09
 ErrMax= 9.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-14 BMatP= 1.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.408D-05 0.264D-05 0.315D-04 0.226D-05-0.198D-03 0.712D-04
 Coeff-Com:  0.308D-03 0.108D-03-0.969D-03-0.188D-02 0.521D-02 0.632D-02
 Coeff-Com: -0.103D-01-0.144D-01 0.199D-01 0.311D-01-0.438D-01-0.178D+00
 Coeff-Com: -0.151D+00 0.134D+01
 Coeff:     -0.408D-05 0.264D-05 0.315D-04 0.226D-05-0.198D-03 0.712D-04
 Coeff:      0.308D-03 0.108D-03-0.969D-03-0.188D-02 0.521D-02 0.632D-02
 Coeff:     -0.103D-01-0.144D-01 0.199D-01 0.311D-01-0.438D-01-0.178D+00
 Coeff:     -0.151D+00 0.134D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.97D-09 MaxDP=6.77D-07 DE=-2.18D-11 OVMax= 2.95D-07

 Error on total polarization charges =  0.01413
 SCF Done:  E(UBHandHLYP) =  -2747.58964070     A.U. after   27 cycles
            NFock= 27  Conv=0.70D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739346419877D+03 PE=-9.652411142275D+03 EE= 2.593045385686D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Tue Jul 13 11:11:52 2021, MaxMem=  4294967296 cpu:      3917.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13447614D+03


 **** Warning!!: The largest beta MO coefficient is  0.13178342D+03

 Leave Link  801 at Tue Jul 13 11:11:52 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 13 11:11:54 2021, MaxMem=  4294967296 cpu:        25.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 13 11:11:54 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 13 11:16:22 2021, MaxMem=  4294967296 cpu:      4223.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.57D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D+01 4.49D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.37D-01 1.40D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.09D-03 7.56D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.70D-05 5.82D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.29D-07 3.82D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.39D-09 5.65D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-11 4.07D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.24D-13 2.35D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-15 3.12D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.04D-15 4.45D-09.
      2 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 4.73D-16 1.84D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.69 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 13 11:33:46 2021, MaxMem=  4294967296 cpu:     16671.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42287-102.74669 -39.82473 -34.89381 -34.87811
 Alpha  occ. eigenvalues --  -34.85323 -19.80241 -19.78895 -19.76092 -19.74140
 Alpha  occ. eigenvalues --  -14.88268 -14.87865 -10.79269 -10.77993 -10.68630
 Alpha  occ. eigenvalues --  -10.67500 -10.61678 -10.60399  -9.82442  -7.47487
 Alpha  occ. eigenvalues --   -7.47208  -7.47190  -4.80683  -3.26635  -3.23561
 Alpha  occ. eigenvalues --   -3.18566  -1.33235  -1.31159  -1.23866  -1.21066
 Alpha  occ. eigenvalues --   -1.08872  -1.08545  -0.91273  -0.90428  -0.86446
 Alpha  occ. eigenvalues --   -0.80286  -0.80211  -0.77430  -0.73437  -0.66650
 Alpha  occ. eigenvalues --   -0.65770  -0.64861  -0.64025  -0.63566  -0.61551
 Alpha  occ. eigenvalues --   -0.60125  -0.59505  -0.59211  -0.57951  -0.56664
 Alpha  occ. eigenvalues --   -0.55700  -0.54491  -0.54287  -0.53805  -0.52452
 Alpha  occ. eigenvalues --   -0.51827  -0.50668  -0.49678  -0.48398  -0.47745
 Alpha  occ. eigenvalues --   -0.46854  -0.45264  -0.45002  -0.43908  -0.43376
 Alpha  occ. eigenvalues --   -0.42198  -0.40048  -0.39392  -0.35244  -0.34167
 Alpha  occ. eigenvalues --   -0.34034
 Alpha virt. eigenvalues --   -0.00555   0.00591   0.01273   0.01835   0.02033
 Alpha virt. eigenvalues --    0.02486   0.03490   0.03761   0.04402   0.04917
 Alpha virt. eigenvalues --    0.05380   0.05881   0.06250   0.06636   0.07431
 Alpha virt. eigenvalues --    0.07460   0.08319   0.08642   0.08905   0.09495
 Alpha virt. eigenvalues --    0.10384   0.10681   0.11210   0.11435   0.11846
 Alpha virt. eigenvalues --    0.12106   0.12849   0.13356   0.13413   0.13696
 Alpha virt. eigenvalues --    0.14518   0.14554   0.15508   0.15670   0.15982
 Alpha virt. eigenvalues --    0.16305   0.16499   0.16943   0.17361   0.17626
 Alpha virt. eigenvalues --    0.18004   0.18456   0.18850   0.18962   0.19560
 Alpha virt. eigenvalues --    0.20023   0.20713   0.21199   0.21360   0.21959
 Alpha virt. eigenvalues --    0.22392   0.23139   0.23662   0.23917   0.24479
 Alpha virt. eigenvalues --    0.25007   0.25525   0.26241   0.26609   0.26784
 Alpha virt. eigenvalues --    0.27130   0.27457   0.28063   0.28590   0.29056
 Alpha virt. eigenvalues --    0.29475   0.30251   0.31178   0.31338   0.31614
 Alpha virt. eigenvalues --    0.32399   0.32884   0.33960   0.34096   0.34716
 Alpha virt. eigenvalues --    0.34898   0.35550   0.36195   0.37029   0.37624
 Alpha virt. eigenvalues --    0.38057   0.38529   0.39001   0.40153   0.40870
 Alpha virt. eigenvalues --    0.41776   0.42714   0.43007   0.43685   0.44358
 Alpha virt. eigenvalues --    0.45150   0.45776   0.46303   0.46916   0.48378
 Alpha virt. eigenvalues --    0.49402   0.49672   0.51533   0.52825   0.53619
 Alpha virt. eigenvalues --    0.54765   0.57101   0.57683   0.59655   0.61960
 Alpha virt. eigenvalues --    0.63890   0.64703   0.70898   0.74152   0.74787
 Alpha virt. eigenvalues --    0.76500   0.77090   0.78330   0.78632   0.81073
 Alpha virt. eigenvalues --    0.81986   0.82982   0.83357   0.84720   0.85517
 Alpha virt. eigenvalues --    0.85956   0.87027   0.87155   0.87748   0.88820
 Alpha virt. eigenvalues --    0.92155   0.95648   0.96182   0.97569   0.99648
 Alpha virt. eigenvalues --    1.00379   1.02446   1.04158   1.05253   1.05714
 Alpha virt. eigenvalues --    1.06300   1.07339   1.08531   1.09432   1.09749
 Alpha virt. eigenvalues --    1.10421   1.10774   1.12433   1.12655   1.13928
 Alpha virt. eigenvalues --    1.15028   1.16823   1.17014   1.18926   1.20701
 Alpha virt. eigenvalues --    1.21015   1.22827   1.23441   1.23916   1.24626
 Alpha virt. eigenvalues --    1.26606   1.29101   1.29851   1.30283   1.32070
 Alpha virt. eigenvalues --    1.33474   1.34520   1.35837   1.37599   1.39072
 Alpha virt. eigenvalues --    1.41914   1.42232   1.44504   1.44948   1.45867
 Alpha virt. eigenvalues --    1.48210   1.49688   1.51085   1.53058   1.54943
 Alpha virt. eigenvalues --    1.57443   1.58778   1.60105   1.62963   1.64109
 Alpha virt. eigenvalues --    1.65784   1.67281   1.68108   1.71383   1.71722
 Alpha virt. eigenvalues --    1.72568   1.77968   1.79260   1.81509   1.84076
 Alpha virt. eigenvalues --    1.85213   1.86808   1.88315   1.91792   1.92409
 Alpha virt. eigenvalues --    1.93959   1.95119   1.96150   1.97930   1.99763
 Alpha virt. eigenvalues --    2.01212   2.01976   2.04187   2.04969   2.07510
 Alpha virt. eigenvalues --    2.08128   2.10144   2.11711   2.13549   2.14857
 Alpha virt. eigenvalues --    2.15545   2.16826   2.18033   2.19838   2.20800
 Alpha virt. eigenvalues --    2.23275   2.24548   2.25391   2.26685   2.28122
 Alpha virt. eigenvalues --    2.31446   2.34507   2.35605   2.39138   2.39813
 Alpha virt. eigenvalues --    2.40607   2.41610   2.42383   2.43490   2.44873
 Alpha virt. eigenvalues --    2.46220   2.47622   2.48407   2.49589   2.50534
 Alpha virt. eigenvalues --    2.52361   2.54108   2.54552   2.55891   2.56618
 Alpha virt. eigenvalues --    2.57435   2.60856   2.62570   2.63010   2.65557
 Alpha virt. eigenvalues --    2.65577   2.68245   2.70190   2.70887   2.72780
 Alpha virt. eigenvalues --    2.73269   2.73669   2.77727   2.78692   2.80719
 Alpha virt. eigenvalues --    2.80967   2.81977   2.84153   2.84783   2.85781
 Alpha virt. eigenvalues --    2.87154   2.89349   2.90798   2.92354   2.93141
 Alpha virt. eigenvalues --    2.98916   3.00870   3.01934   3.02790   3.03921
 Alpha virt. eigenvalues --    3.04764   3.06994   3.08705   3.11242   3.11995
 Alpha virt. eigenvalues --    3.17609   3.19996   3.24827   3.26270   3.38415
 Alpha virt. eigenvalues --    3.38833   3.40521   3.41061   3.48653   3.49663
 Alpha virt. eigenvalues --    3.51124   3.53557   3.59870   3.61163   3.63307
 Alpha virt. eigenvalues --    3.63803   3.66720   3.67844   3.70226   3.71893
 Alpha virt. eigenvalues --    4.04103   4.07937   4.20514   4.47662   4.49934
 Alpha virt. eigenvalues --    4.52354   4.58037   4.60379   4.65124   4.68465
 Alpha virt. eigenvalues --    4.71409   4.73415   4.88547   4.91071   4.93712
 Alpha virt. eigenvalues --    4.96831  40.68890
  Beta  occ. eigenvalues -- -325.42246-102.74617 -39.79587 -34.85372 -34.84975
  Beta  occ. eigenvalues --  -34.84435 -19.80236 -19.78896 -19.75914 -19.74130
  Beta  occ. eigenvalues --  -14.88100 -14.87619 -10.79272 -10.77990 -10.68632
  Beta  occ. eigenvalues --  -10.67507 -10.61678 -10.60391  -9.82391  -7.47317
  Beta  occ. eigenvalues --   -7.47174  -7.47161  -4.74128  -3.16186  -3.15447
  Beta  occ. eigenvalues --   -3.14942  -1.33108  -1.31152  -1.23621  -1.21048
  Beta  occ. eigenvalues --   -1.08548  -1.08186  -0.91191  -0.90295  -0.86030
  Beta  occ. eigenvalues --   -0.80260  -0.80125  -0.77190  -0.73387  -0.65799
  Beta  occ. eigenvalues --   -0.65539  -0.64165  -0.63425  -0.62624  -0.60050
  Beta  occ. eigenvalues --   -0.59791  -0.59076  -0.57817  -0.55997  -0.54278
  Beta  occ. eigenvalues --   -0.53142  -0.52586  -0.51874  -0.51245  -0.51070
  Beta  occ. eigenvalues --   -0.50159  -0.49378  -0.48348  -0.47823  -0.46725
  Beta  occ. eigenvalues --   -0.45224  -0.44777  -0.43478  -0.43403  -0.42727
  Beta  occ. eigenvalues --   -0.41140  -0.39532  -0.36601  -0.33965  -0.33944
  Beta virt. eigenvalues --   -0.04174  -0.00528   0.00608   0.01314   0.01844
  Beta virt. eigenvalues --    0.02046   0.02529   0.03539   0.03767   0.04407
  Beta virt. eigenvalues --    0.04943   0.05417   0.05897   0.06262   0.06646
  Beta virt. eigenvalues --    0.07440   0.07485   0.08342   0.08674   0.08936
  Beta virt. eigenvalues --    0.09550   0.10394   0.10690   0.11244   0.11496
  Beta virt. eigenvalues --    0.11882   0.12136   0.12877   0.13373   0.13444
  Beta virt. eigenvalues --    0.13717   0.14526   0.14570   0.15638   0.15707
  Beta virt. eigenvalues --    0.16037   0.16328   0.16697   0.16953   0.17375
  Beta virt. eigenvalues --    0.17638   0.18030   0.18470   0.18868   0.18980
  Beta virt. eigenvalues --    0.19581   0.20092   0.20792   0.21223   0.21386
  Beta virt. eigenvalues --    0.21998   0.22465   0.23174   0.23689   0.24035
  Beta virt. eigenvalues --    0.24528   0.25060   0.25555   0.26391   0.26697
  Beta virt. eigenvalues --    0.26808   0.27155   0.27492   0.28119   0.28647
  Beta virt. eigenvalues --    0.29099   0.29512   0.30268   0.31196   0.31388
  Beta virt. eigenvalues --    0.31715   0.32429   0.32930   0.34011   0.34135
  Beta virt. eigenvalues --    0.34733   0.34936   0.35596   0.36238   0.37069
  Beta virt. eigenvalues --    0.37690   0.38179   0.38579   0.39095   0.40260
  Beta virt. eigenvalues --    0.40978   0.41867   0.42805   0.43038   0.43717
  Beta virt. eigenvalues --    0.44379   0.45202   0.45832   0.46333   0.46943
  Beta virt. eigenvalues --    0.48417   0.49541   0.49787   0.51582   0.52946
  Beta virt. eigenvalues --    0.53802   0.54829   0.57307   0.57853   0.59821
  Beta virt. eigenvalues --    0.62108   0.64007   0.65011   0.71233   0.74217
  Beta virt. eigenvalues --    0.74812   0.76647   0.77182   0.78404   0.78663
  Beta virt. eigenvalues --    0.81109   0.82057   0.83082   0.83465   0.84767
  Beta virt. eigenvalues --    0.85556   0.86006   0.87087   0.87614   0.87825
  Beta virt. eigenvalues --    0.88838   0.92224   0.95751   0.96232   0.97650
  Beta virt. eigenvalues --    0.99947   1.00551   1.02610   1.04258   1.05457
  Beta virt. eigenvalues --    1.05901   1.06451   1.07397   1.08712   1.09544
  Beta virt. eigenvalues --    1.09836   1.10545   1.11119   1.12529   1.12729
  Beta virt. eigenvalues --    1.14141   1.15119   1.16945   1.17167   1.19033
  Beta virt. eigenvalues --    1.20832   1.21115   1.22874   1.23518   1.23958
  Beta virt. eigenvalues --    1.24649   1.26731   1.29138   1.29909   1.30407
  Beta virt. eigenvalues --    1.32113   1.33588   1.34589   1.35973   1.37747
  Beta virt. eigenvalues --    1.39127   1.42066   1.42329   1.44563   1.45050
  Beta virt. eigenvalues --    1.45944   1.48295   1.49737   1.51142   1.53186
  Beta virt. eigenvalues --    1.55074   1.57534   1.58931   1.60185   1.63052
  Beta virt. eigenvalues --    1.64178   1.65962   1.67330   1.68203   1.71548
  Beta virt. eigenvalues --    1.71991   1.72784   1.78328   1.79480   1.81646
  Beta virt. eigenvalues --    1.84169   1.85315   1.86970   1.88466   1.91914
  Beta virt. eigenvalues --    1.92462   1.94099   1.95324   1.96234   1.97980
  Beta virt. eigenvalues --    1.99925   2.01268   2.02096   2.04438   2.05052
  Beta virt. eigenvalues --    2.07685   2.08251   2.10347   2.11871   2.13675
  Beta virt. eigenvalues --    2.14877   2.15692   2.16980   2.18417   2.20004
  Beta virt. eigenvalues --    2.20953   2.23407   2.24634   2.25503   2.26835
  Beta virt. eigenvalues --    2.28153   2.31919   2.34651   2.36024   2.39282
  Beta virt. eigenvalues --    2.40381   2.40955   2.41779   2.42778   2.43591
  Beta virt. eigenvalues --    2.45163   2.46513   2.47755   2.48573   2.49647
  Beta virt. eigenvalues --    2.50721   2.52559   2.54258   2.55170   2.56358
  Beta virt. eigenvalues --    2.56976   2.57948   2.61222   2.62996   2.63744
  Beta virt. eigenvalues --    2.65858   2.65942   2.68408   2.70308   2.72158
  Beta virt. eigenvalues --    2.73085   2.73498   2.74213   2.78108   2.79145
  Beta virt. eigenvalues --    2.80989   2.81202   2.82361   2.84242   2.84870
  Beta virt. eigenvalues --    2.85983   2.87249   2.89715   2.91956   2.92506
  Beta virt. eigenvalues --    2.94711   2.99080   3.00964   3.02141   3.03089
  Beta virt. eigenvalues --    3.04536   3.05165   3.07265   3.10088   3.11571
  Beta virt. eigenvalues --    3.12123   3.17691   3.20286   3.24893   3.26308
  Beta virt. eigenvalues --    3.38652   3.38887   3.40585   3.41072   3.48747
  Beta virt. eigenvalues --    3.49764   3.51161   3.53608   3.59874   3.61180
  Beta virt. eigenvalues --    3.63323   3.63816   3.66761   3.67898   3.70304
  Beta virt. eigenvalues --    3.71964   4.05059   4.09297   4.22131   4.47746
  Beta virt. eigenvalues --    4.50006   4.52412   4.58119   4.60483   4.65258
  Beta virt. eigenvalues --    4.68513   4.71463   4.73502   4.88616   4.91174
  Beta virt. eigenvalues --    4.93751   4.96891  40.70842
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.426590  -0.775824   0.230658   0.007129  -0.034418   0.007022
     2  C   -0.775824   7.843897  -0.865795  -0.098902   0.071625  -0.117327
     3  C    0.230658  -0.865795   5.814746   0.463166   0.324618   0.463105
     4  H    0.007129  -0.098902   0.463166   0.513902  -0.051616  -0.011698
     5  H   -0.034418   0.071625   0.324618  -0.051616   0.564204  -0.046055
     6  H    0.007022  -0.117327   0.463105  -0.011698  -0.046055   0.523872
     7  N    0.076254  -0.376250   0.215810   0.000049  -0.011703   0.018309
     8  H   -0.152195   0.672630  -0.141834  -0.024594   0.027113  -0.015617
     9  H    0.018090  -0.053953   0.001562   0.001504   0.001528  -0.001718
    10  H    0.009498  -0.081582   0.020591   0.000140  -0.000403   0.000104
    11  O    0.322226  -0.091167   0.015900   0.001122  -0.002435   0.008944
    12  H   -0.044326   0.025766   0.004248   0.003411  -0.000169   0.000817
    13  O    0.392935  -0.097917  -0.031376  -0.001231   0.010165  -0.001056
    14  Cu  -0.179312   0.084482   0.003103   0.009419  -0.038294   0.006902
    15  Cl   0.008049  -0.027855   0.005334   0.000661  -0.002491  -0.000267
    16  C    0.026222  -0.075088   0.007485   0.000481  -0.001871  -0.000076
    17  C   -0.008482   0.041260   0.002615   0.000161  -0.001458   0.000566
    18  C   -0.005186   0.004405   0.000394   0.000085   0.000122   0.000036
    19  H   -0.000174   0.000132  -0.000053  -0.000002  -0.000004   0.000002
    20  H    0.000387  -0.000397   0.000149   0.000012  -0.000076   0.000003
    21  H   -0.000444   0.000755   0.000037  -0.000007   0.000044  -0.000003
    22  N   -0.030199   0.041575  -0.025579  -0.000762  -0.001451   0.000297
    23  H    0.001051   0.000045   0.000274   0.000046   0.000147  -0.000029
    24  H   -0.003857   0.005630  -0.002617  -0.000278   0.001875  -0.000219
    25  H   -0.000954   0.007875  -0.001033   0.000287  -0.000229   0.000067
    26  O   -0.001746   0.000027  -0.000028  -0.000015   0.000046  -0.000004
    27  H    0.000487  -0.001831   0.000259   0.000008   0.000002  -0.000010
    28  O   -0.003373   0.002473  -0.002967  -0.000345   0.001920  -0.000212
               7          8          9         10         11         12
     1  C    0.076254  -0.152195   0.018090   0.009498   0.322226  -0.044326
     2  C   -0.376250   0.672630  -0.053953  -0.081582  -0.091167   0.025766
     3  C    0.215810  -0.141834   0.001562   0.020591   0.015900   0.004248
     4  H    0.000049  -0.024594   0.001504   0.000140   0.001122   0.003411
     5  H   -0.011703   0.027113   0.001528  -0.000403  -0.002435  -0.000169
     6  H    0.018309  -0.015617  -0.001718   0.000104   0.008944   0.000817
     7  N    7.219869  -0.130804   0.343724   0.329813   0.008087   0.003644
     8  H   -0.130804   0.550336  -0.008006   0.003625   0.003457  -0.012145
     9  H    0.343724  -0.008006   0.335205  -0.024613  -0.001201   0.002112
    10  H    0.329813   0.003625  -0.024613   0.338381  -0.001197  -0.000665
    11  O    0.008087   0.003457  -0.001201  -0.001197   8.021495   0.227928
    12  H    0.003644  -0.012145   0.002112  -0.000665   0.227928   0.345250
    13  O    0.026540   0.002879   0.008303   0.002854  -0.078371   0.008139
    14  Cu  -0.186869   0.006670  -0.059344   0.026995  -0.019467  -0.010672
    15  Cl   0.008465  -0.000094   0.002679  -0.001592   0.003697   0.000193
    16  C    0.012028  -0.003680   0.010940  -0.004210   0.002463  -0.000113
    17  C    0.015584   0.000123  -0.011628   0.008601  -0.001844   0.000324
    18  C   -0.000619  -0.000134   0.002067  -0.001752   0.000005  -0.000040
    19  H    0.000001  -0.000003   0.000186  -0.000123   0.000001  -0.000001
    20  H   -0.000252  -0.000031   0.000142  -0.000058   0.000001   0.000003
    21  H   -0.000608   0.000110  -0.001063   0.000426  -0.000004  -0.000001
    22  N    0.001495   0.003009   0.003168  -0.007718  -0.000119  -0.000642
    23  H    0.004634  -0.000038   0.000111   0.000521  -0.000053   0.000041
    24  H   -0.001959   0.000545   0.001949  -0.001770   0.000024   0.000022
    25  H    0.001245  -0.000362   0.001158  -0.002757   0.000085  -0.000026
    26  O    0.000449   0.000071  -0.000455   0.000172  -0.000007  -0.000023
    27  H    0.000235  -0.000110   0.000427   0.000060   0.000036   0.000002
    28  O   -0.010783   0.001924  -0.001280   0.001118   0.000343   0.000007
              13         14         15         16         17         18
     1  C    0.392935  -0.179312   0.008049   0.026222  -0.008482  -0.005186
     2  C   -0.097917   0.084482  -0.027855  -0.075088   0.041260   0.004405
     3  C   -0.031376   0.003103   0.005334   0.007485   0.002615   0.000394
     4  H   -0.001231   0.009419   0.000661   0.000481   0.000161   0.000085
     5  H    0.010165  -0.038294  -0.002491  -0.001871  -0.001458   0.000122
     6  H   -0.001056   0.006902  -0.000267  -0.000076   0.000566   0.000036
     7  N    0.026540  -0.186869   0.008465   0.012028   0.015584  -0.000619
     8  H    0.002879   0.006670  -0.000094  -0.003680   0.000123  -0.000134
     9  H    0.008303  -0.059344   0.002679   0.010940  -0.011628   0.002067
    10  H    0.002854   0.026995  -0.001592  -0.004210   0.008601  -0.001752
    11  O   -0.078371  -0.019467   0.003697   0.002463  -0.001844   0.000005
    12  H    0.008139  -0.010672   0.000193  -0.000113   0.000324  -0.000040
    13  O    8.068476   0.125065   0.006051   0.002163  -0.007639  -0.000797
    14  Cu   0.125065  29.236306  -0.071636  -0.494343   0.519546  -0.036363
    15  Cl   0.006051  -0.071636  17.539812   0.095737  -0.164545   0.015627
    16  C    0.002163  -0.494343   0.095737   6.121321  -1.686124   0.068503
    17  C   -0.007639   0.519546  -0.164545  -1.686124   8.601367  -0.264425
    18  C   -0.000797  -0.036363   0.015627   0.068503  -0.264425   5.488627
    19  H   -0.000024  -0.014927   0.001603   0.051650  -0.163533   0.465504
    20  H    0.000012   0.012898  -0.001230  -0.025833  -0.020246   0.426903
    21  H   -0.000020   0.010619  -0.001265  -0.032971   0.006057   0.387328
    22  N    0.019155  -0.308220   0.111980   0.366406  -0.539170   0.010818
    23  H    0.001134   0.003901  -0.007778  -0.053995   0.410111  -0.029150
    24  H    0.001278  -0.004278   0.001769   0.016116  -0.077379   0.003289
    25  H   -0.000848  -0.046684   0.008311   0.053297  -0.136778   0.020763
    26  O   -0.000285  -0.004373   0.003491   0.297688  -0.107969  -0.027486
    27  H    0.000116   0.002375  -0.000189   0.000895  -0.009161   0.005913
    28  O   -0.002480   0.171218  -0.014285   0.490269  -0.178947  -0.013865
              19         20         21         22         23         24
     1  C   -0.000174   0.000387  -0.000444  -0.030199   0.001051  -0.003857
     2  C    0.000132  -0.000397   0.000755   0.041575   0.000045   0.005630
     3  C   -0.000053   0.000149   0.000037  -0.025579   0.000274  -0.002617
     4  H   -0.000002   0.000012  -0.000007  -0.000762   0.000046  -0.000278
     5  H   -0.000004  -0.000076   0.000044  -0.001451   0.000147   0.001875
     6  H    0.000002   0.000003  -0.000003   0.000297  -0.000029  -0.000219
     7  N    0.000001  -0.000252  -0.000608   0.001495   0.004634  -0.001959
     8  H   -0.000003  -0.000031   0.000110   0.003009  -0.000038   0.000545
     9  H    0.000186   0.000142  -0.001063   0.003168   0.000111   0.001949
    10  H   -0.000123  -0.000058   0.000426  -0.007718   0.000521  -0.001770
    11  O    0.000001   0.000001  -0.000004  -0.000119  -0.000053   0.000024
    12  H   -0.000001   0.000003  -0.000001  -0.000642   0.000041   0.000022
    13  O   -0.000024   0.000012  -0.000020   0.019155   0.001134   0.001278
    14  Cu  -0.014927   0.012898   0.010619  -0.308220   0.003901  -0.004278
    15  Cl   0.001603  -0.001230  -0.001265   0.111980  -0.007778   0.001769
    16  C    0.051650  -0.025833  -0.032971   0.366406  -0.053995   0.016116
    17  C   -0.163533  -0.020246   0.006057  -0.539170   0.410111  -0.077379
    18  C    0.465504   0.426903   0.387328   0.010818  -0.029150   0.003289
    19  H    0.511503  -0.023655  -0.031195   0.027128  -0.008734  -0.000773
    20  H   -0.023655   0.522395  -0.033347  -0.024451  -0.009324  -0.001083
    21  H   -0.031195  -0.033347   0.525453  -0.012565   0.009790   0.003578
    22  N    0.027128  -0.024451  -0.012565   7.171125  -0.022521   0.348914
    23  H   -0.008734  -0.009324   0.009790  -0.022521   0.480359  -0.002567
    24  H   -0.000773  -0.001083   0.003578   0.348914  -0.002567   0.327199
    25  H    0.002446  -0.004263   0.000955   0.366204   0.005759  -0.016650
    26  O    0.008037   0.001574  -0.006986   0.005402  -0.006083   0.000545
    27  H   -0.000260  -0.000232   0.000207   0.003797   0.000541   0.000174
    28  O   -0.001061   0.000049   0.000023  -0.009578  -0.006196   0.005373
              25         26         27         28
     1  C   -0.000954  -0.001746   0.000487  -0.003373
     2  C    0.007875   0.000027  -0.001831   0.002473
     3  C   -0.001033  -0.000028   0.000259  -0.002967
     4  H    0.000287  -0.000015   0.000008  -0.000345
     5  H   -0.000229   0.000046   0.000002   0.001920
     6  H    0.000067  -0.000004  -0.000010  -0.000212
     7  N    0.001245   0.000449   0.000235  -0.010783
     8  H   -0.000362   0.000071  -0.000110   0.001924
     9  H    0.001158  -0.000455   0.000427  -0.001280
    10  H   -0.002757   0.000172   0.000060   0.001118
    11  O    0.000085  -0.000007   0.000036   0.000343
    12  H   -0.000026  -0.000023   0.000002   0.000007
    13  O   -0.000848  -0.000285   0.000116  -0.002480
    14  Cu  -0.046684  -0.004373   0.002375   0.171218
    15  Cl   0.008311   0.003491  -0.000189  -0.014285
    16  C    0.053297   0.297688   0.000895   0.490269
    17  C   -0.136778  -0.107969  -0.009161  -0.178947
    18  C    0.020763  -0.027486   0.005913  -0.013865
    19  H    0.002446   0.008037  -0.000260  -0.001061
    20  H   -0.004263   0.001574  -0.000232   0.000049
    21  H    0.000955  -0.006986   0.000207   0.000023
    22  N    0.366204   0.005402   0.003797  -0.009578
    23  H    0.005759  -0.006083   0.000541  -0.006196
    24  H   -0.016650   0.000545   0.000174   0.005373
    25  H    0.344486   0.001747   0.000083   0.002501
    26  O    0.001747   8.158518   0.236829  -0.122168
    27  H    0.000083   0.236829   0.313223   0.001314
    28  O    0.002501  -0.122168   0.001314   8.141574
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.029225   0.020554   0.003884   0.000532   0.001793  -0.000213
     2  C    0.020554  -0.014282   0.010591  -0.000266  -0.000847  -0.000255
     3  C    0.003884   0.010591  -0.016111  -0.000298  -0.000158   0.000234
     4  H    0.000532  -0.000266  -0.000298  -0.000137   0.000009  -0.000051
     5  H    0.001793  -0.000847  -0.000158   0.000009  -0.000917   0.000219
     6  H   -0.000213  -0.000255   0.000234  -0.000051   0.000219   0.000091
     7  N   -0.000339  -0.011702   0.001794  -0.000048  -0.000079   0.000011
     8  H    0.000732  -0.000961   0.001135   0.000080  -0.000149   0.000123
     9  H    0.000911   0.000116  -0.001000  -0.000087   0.000004  -0.000057
    10  H   -0.001522   0.000880   0.000564   0.000089   0.000157   0.000031
    11  O   -0.003772  -0.000957   0.000612  -0.000022  -0.000051   0.000124
    12  H    0.002074   0.000931  -0.001406  -0.000037  -0.000073  -0.000125
    13  O   -0.006341  -0.002659   0.001240  -0.000066  -0.000295   0.000128
    14  Cu   0.006800  -0.002933   0.001627   0.000550   0.000672  -0.000263
    15  Cl   0.004997  -0.003728  -0.000319   0.000045  -0.000002  -0.000040
    16  C    0.004165  -0.001311  -0.002279  -0.000163  -0.000325  -0.000002
    17  C   -0.006302   0.001176   0.003146   0.000207   0.000462   0.000010
    18  C    0.001540  -0.000832  -0.000377  -0.000018  -0.000094  -0.000005
    19  H    0.000019  -0.000025  -0.000010  -0.000001  -0.000003   0.000000
    20  H   -0.000063   0.000059   0.000005   0.000001   0.000011   0.000000
    21  H   -0.000033  -0.000006   0.000048   0.000004   0.000005   0.000000
    22  N    0.000018  -0.000806  -0.000567  -0.000211  -0.000089   0.000014
    23  H   -0.000369   0.000229   0.000077   0.000005   0.000037   0.000001
    24  H    0.000950  -0.000827  -0.000018  -0.000006  -0.000168   0.000005
    25  H    0.001421  -0.000032  -0.000763  -0.000025  -0.000103  -0.000009
    26  O    0.000134  -0.000059  -0.000009   0.000000  -0.000003   0.000000
    27  H    0.000075  -0.000063  -0.000026  -0.000002  -0.000004   0.000000
    28  O    0.002375  -0.001119  -0.000066   0.000018  -0.000135   0.000014
               7          8          9         10         11         12
     1  C   -0.000339   0.000732   0.000911  -0.001522  -0.003772   0.002074
     2  C   -0.011702  -0.000961   0.000116   0.000880  -0.000957   0.000931
     3  C    0.001794   0.001135  -0.001000   0.000564   0.000612  -0.001406
     4  H   -0.000048   0.000080  -0.000087   0.000089  -0.000022  -0.000037
     5  H   -0.000079  -0.000149   0.000004   0.000157  -0.000051  -0.000073
     6  H    0.000011   0.000123  -0.000057   0.000031   0.000124  -0.000125
     7  N    0.119503  -0.000965   0.000504  -0.003828  -0.000754  -0.000073
     8  H   -0.000965  -0.000134   0.000172   0.000117   0.000366  -0.000026
     9  H    0.000504   0.000172  -0.002667   0.000166  -0.000225   0.000018
    10  H   -0.003828   0.000117   0.000166  -0.001422   0.000114  -0.000006
    11  O   -0.000754   0.000366  -0.000225   0.000114   0.004453  -0.001588
    12  H   -0.000073  -0.000026   0.000018  -0.000006  -0.001588   0.001584
    13  O   -0.023167   0.000854  -0.001206   0.000961   0.000551  -0.000252
    14  Cu  -0.012957  -0.001525   0.002082  -0.000270   0.000821   0.000494
    15  Cl   0.007841  -0.000277   0.000392  -0.000169  -0.000078   0.000042
    16  C   -0.000383   0.000501  -0.002099   0.001475  -0.000238  -0.000114
    17  C   -0.005815  -0.000343   0.001899  -0.001447   0.000217   0.000084
    18  C    0.003539  -0.000068   0.000059   0.000034  -0.000020   0.000003
    19  H    0.000000   0.000004  -0.000020   0.000021  -0.000001  -0.000001
    20  H   -0.000027   0.000000   0.000004  -0.000014   0.000000   0.000000
    21  H   -0.000062  -0.000011   0.000066  -0.000043   0.000002   0.000001
    22  N   -0.025425   0.000751  -0.002107   0.002530  -0.000037  -0.000105
    23  H    0.000000  -0.000016   0.000066  -0.000096   0.000008   0.000004
    24  H    0.000938  -0.000051   0.000073   0.000024  -0.000010   0.000002
    25  H    0.002970  -0.000058  -0.000042   0.000000  -0.000030   0.000001
    26  O    0.000198  -0.000009   0.000037  -0.000009  -0.000001   0.000001
    27  H    0.000036   0.000008  -0.000036   0.000014  -0.000006  -0.000003
    28  O    0.004493  -0.000252   0.000577  -0.000263  -0.000089   0.000030
              13         14         15         16         17         18
     1  C   -0.006341   0.006800   0.004997   0.004165  -0.006302   0.001540
     2  C   -0.002659  -0.002933  -0.003728  -0.001311   0.001176  -0.000832
     3  C    0.001240   0.001627  -0.000319  -0.002279   0.003146  -0.000377
     4  H   -0.000066   0.000550   0.000045  -0.000163   0.000207  -0.000018
     5  H   -0.000295   0.000672  -0.000002  -0.000325   0.000462  -0.000094
     6  H    0.000128  -0.000263  -0.000040  -0.000002   0.000010  -0.000005
     7  N   -0.023167  -0.012957   0.007841  -0.000383  -0.005815   0.003539
     8  H    0.000854  -0.001525  -0.000277   0.000501  -0.000343  -0.000068
     9  H   -0.001206   0.002082   0.000392  -0.002099   0.001899   0.000059
    10  H    0.000961  -0.000270  -0.000169   0.001475  -0.001447   0.000034
    11  O    0.000551   0.000821  -0.000078  -0.000238   0.000217  -0.000020
    12  H   -0.000252   0.000494   0.000042  -0.000114   0.000084   0.000003
    13  O    0.093486  -0.022350  -0.008417  -0.002864   0.004142  -0.001078
    14  Cu  -0.022350   0.822514  -0.003211   0.034266  -0.042452   0.007338
    15  Cl  -0.008417  -0.003211   0.069385  -0.007809   0.007397   0.000267
    16  C   -0.002864   0.034266  -0.007809  -0.105513   0.138873  -0.027602
    17  C    0.004142  -0.042452   0.007397   0.138873  -0.178165   0.034685
    18  C   -0.001078   0.007338   0.000267  -0.027602   0.034685  -0.003901
    19  H   -0.000014   0.000725  -0.000093  -0.005621   0.006217  -0.000883
    20  H    0.000011  -0.000663   0.000057   0.001605  -0.002533   0.001029
    21  H    0.000054  -0.000633   0.000029   0.003601  -0.004320   0.000712
    22  N    0.005982  -0.008779  -0.014247  -0.036464   0.043761  -0.012523
    23  H    0.000009  -0.002762   0.000989   0.008461  -0.012673   0.003119
    24  H   -0.000279   0.002880  -0.000071  -0.002739   0.004723  -0.001351
    25  H   -0.000662   0.002848  -0.000137  -0.007140   0.009586  -0.001731
    26  O   -0.000106   0.000080   0.000021  -0.000513   0.000990  -0.000051
    27  H   -0.000086   0.000551  -0.000065  -0.002732   0.003326  -0.000572
    28  O   -0.003890  -0.002376   0.002229   0.008239  -0.008298   0.001578
              19         20         21         22         23         24
     1  C    0.000019  -0.000063  -0.000033   0.000018  -0.000369   0.000950
     2  C   -0.000025   0.000059  -0.000006  -0.000806   0.000229  -0.000827
     3  C   -0.000010   0.000005   0.000048  -0.000567   0.000077  -0.000018
     4  H   -0.000001   0.000001   0.000004  -0.000211   0.000005  -0.000006
     5  H   -0.000003   0.000011   0.000005  -0.000089   0.000037  -0.000168
     6  H    0.000000   0.000000   0.000000   0.000014   0.000001   0.000005
     7  N    0.000000  -0.000027  -0.000062  -0.025425   0.000000   0.000938
     8  H    0.000004   0.000000  -0.000011   0.000751  -0.000016  -0.000051
     9  H   -0.000020   0.000004   0.000066  -0.002107   0.000066   0.000073
    10  H    0.000021  -0.000014  -0.000043   0.002530  -0.000096   0.000024
    11  O   -0.000001   0.000000   0.000002  -0.000037   0.000008  -0.000010
    12  H   -0.000001   0.000000   0.000001  -0.000105   0.000004   0.000002
    13  O   -0.000014   0.000011   0.000054   0.005982   0.000009  -0.000279
    14  Cu   0.000725  -0.000663  -0.000633  -0.008779  -0.002762   0.002880
    15  Cl  -0.000093   0.000057   0.000029  -0.014247   0.000989  -0.000071
    16  C   -0.005621   0.001605   0.003601  -0.036464   0.008461  -0.002739
    17  C    0.006217  -0.002533  -0.004320   0.043761  -0.012673   0.004723
    18  C   -0.000883   0.001029   0.000712  -0.012523   0.003119  -0.001351
    19  H    0.000726   0.000170   0.000277  -0.000807   0.000713  -0.000102
    20  H    0.000170  -0.000212  -0.000009   0.000439  -0.000265   0.000246
    21  H    0.000277  -0.000009  -0.000433   0.000932  -0.000237   0.000003
    22  N   -0.000807   0.000439   0.000932   0.146510   0.003191  -0.004587
    23  H    0.000713  -0.000265  -0.000237   0.003191  -0.001044   0.000586
    24  H   -0.000102   0.000246   0.000003  -0.004587   0.000586  -0.003917
    25  H   -0.000297   0.000214   0.000288  -0.007494   0.000626  -0.000019
    26  O   -0.000118   0.000031  -0.000007  -0.000204   0.000070  -0.000035
    27  H   -0.000160   0.000030   0.000097  -0.000560   0.000180  -0.000028
    28  O    0.000146   0.000048  -0.000254  -0.003020  -0.000194  -0.000248
              25         26         27         28
     1  C    0.001421   0.000134   0.000075   0.002375
     2  C   -0.000032  -0.000059  -0.000063  -0.001119
     3  C   -0.000763  -0.000009  -0.000026  -0.000066
     4  H   -0.000025   0.000000  -0.000002   0.000018
     5  H   -0.000103  -0.000003  -0.000004  -0.000135
     6  H   -0.000009   0.000000   0.000000   0.000014
     7  N    0.002970   0.000198   0.000036   0.004493
     8  H   -0.000058  -0.000009   0.000008  -0.000252
     9  H   -0.000042   0.000037  -0.000036   0.000577
    10  H    0.000000  -0.000009   0.000014  -0.000263
    11  O   -0.000030  -0.000001  -0.000006  -0.000089
    12  H    0.000001   0.000001  -0.000003   0.000030
    13  O   -0.000662  -0.000106  -0.000086  -0.003890
    14  Cu   0.002848   0.000080   0.000551  -0.002376
    15  Cl  -0.000137   0.000021  -0.000065   0.002229
    16  C   -0.007140  -0.000513  -0.002732   0.008239
    17  C    0.009586   0.000990   0.003326  -0.008298
    18  C   -0.001731  -0.000051  -0.000572   0.001578
    19  H   -0.000297  -0.000118  -0.000160   0.000146
    20  H    0.000214   0.000031   0.000030   0.000048
    21  H    0.000288  -0.000007   0.000097  -0.000254
    22  N   -0.007494  -0.000204  -0.000560  -0.003020
    23  H    0.000626   0.000070   0.000180  -0.000194
    24  H   -0.000019  -0.000035  -0.000028  -0.000248
    25  H   -0.002855  -0.000031  -0.000100   0.000602
    26  O   -0.000031  -0.000382   0.000020  -0.000016
    27  H   -0.000100   0.000020  -0.000241   0.000224
    28  O    0.000602  -0.000016   0.000224   0.000479
 Mulliken charges and spin densities:
               1          2
     1  C    0.713892   0.004795
     2  C   -0.138691  -0.009133
     3  C   -0.502772   0.001552
     4  H    0.187867   0.000102
     5  H    0.189262  -0.000126
     6  H    0.164246  -0.000017
     7  N   -0.566386   0.056201
     8  H    0.217153   0.000000
     9  H    0.428408  -0.002399
    10  H    0.385538  -0.001915
    11  O   -0.419950  -0.000611
    12  H    0.446914   0.001462
    13  O   -0.453224   0.033688
    14  Cu   0.255281   0.783073
    15  Cl  -0.520229   0.055027
    16  C    0.754638  -0.004722
    17  C   -0.226987  -0.001448
    18  C   -0.520572   0.002798
    19  H    0.176327   0.000863
    20  H    0.179950   0.000174
    21  H    0.175097   0.000070
    22  N   -0.497500   0.086096
    23  H    0.228002   0.000716
    24  H    0.395148  -0.004024
    25  H    0.393315  -0.002970
    26  O   -0.436969   0.000029
    27  H    0.444808  -0.000118
    28  O   -0.452567   0.000835
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.713892   0.004795
     2  C    0.078462  -0.009133
     3  C    0.038603   0.001512
     7  N    0.247560   0.051887
    11  O    0.026964   0.000851
    13  O   -0.453224   0.033688
    14  Cu   0.255281   0.783073
    15  Cl  -0.520229   0.055027
    16  C    0.754638  -0.004722
    17  C    0.001014  -0.000732
    18  C    0.010801   0.003905
    22  N    0.290963   0.079102
    26  O    0.007839  -0.000089
    28  O   -0.452567   0.000835
 APT charges:
               1
     1  C    1.615086
     2  C    0.262680
     3  C    0.032148
     4  H    0.020436
     5  H    0.021716
     6  H    0.025169
     7  N   -0.731971
     8  H   -0.003040
     9  H    0.240931
    10  H    0.250414
    11  O   -0.973102
    12  H    0.450344
    13  O   -1.176643
    14  Cu   1.871476
    15  Cl  -0.929305
    16  C    1.545051
    17  C    0.287325
    18  C    0.036841
    19  H    0.020363
    20  H    0.009116
    21  H   -0.001698
    22  N   -0.679656
    23  H    0.045162
    24  H    0.254911
    25  H    0.226218
    26  O   -0.963465
    27  H    0.422405
    28  O   -1.178912
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.615086
     2  C    0.259640
     3  C    0.099469
     7  N   -0.240626
    11  O   -0.522758
    13  O   -1.176643
    14  Cu   1.871476
    15  Cl  -0.929305
    16  C    1.545051
    17  C    0.332487
    18  C    0.064621
    22  N   -0.198526
    26  O   -0.541060
    28  O   -1.178912
 Electronic spatial extent (au):  <R**2>=           4006.9903
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.7671    Y=            -11.4007    Z=             10.5458  Tot=             15.9806
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -34.9992   YY=           -100.5070   ZZ=            -81.6041
   XY=             -7.6661   XZ=              6.8688   YZ=              5.7175
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             37.3709   YY=            -28.1369   ZZ=             -9.2340
   XY=             -7.6661   XZ=              6.8688   YZ=              5.7175
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            122.4677  YYY=            -73.6889  ZZZ=             29.8435  XYY=             13.2774
  XXY=            -58.4764  XXZ=             18.5953  XZZ=            -21.9540  YZZ=            -22.2304
  YYZ=             11.6042  XYZ=            -14.5772
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2579.0084 YYYY=           -902.5159 ZZZZ=           -661.4159 XXXY=           -168.7339
 XXXZ=              2.7161 YYYX=              2.2155 YYYZ=             49.6211 ZZZX=             82.3369
 ZZZY=             39.8768 XXYY=           -611.0309 XXZZ=           -602.2014 YYZZ=           -235.1708
 XXYZ=             64.3653 YYXZ=             17.6150 ZZXY=             27.9290
 N-N= 1.572429696008D+03 E-N=-9.652411141690D+03  KE= 2.739346419877D+03
  Exact polarizability: 176.952  -5.762 144.736  -0.973  -1.723 145.383
 Approx polarizability: 148.524  -6.394 130.518  -0.209  -0.997 129.670
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00234      -2.62628      -0.93712      -0.87603
     2  C(13)             -0.00159      -1.79092      -0.63905      -0.59739
     3  C(13)             -0.00009      -0.10548      -0.03764      -0.03518
     4  H(1)               0.00005       0.20848       0.07439       0.06954
     5  H(1)              -0.00002      -0.09534      -0.03402      -0.03180
     6  H(1)               0.00008       0.34191       0.12200       0.11405
     7  N(14)              0.05639      18.22113       6.50175       6.07791
     8  H(1)               0.00027       1.19697       0.42711       0.39927
     9  H(1)              -0.00122      -5.45449      -1.94630      -1.81942
    10  H(1)              -0.00090      -4.02662      -1.43680      -1.34314
    11  O(17)              0.00585      -3.54456      -1.26479      -1.18234
    12  H(1)               0.00048       2.13452       0.76165       0.71200
    13  O(17)              0.06450     -39.10060     -13.95207     -13.04256
    14  Cu(63)            -0.01262     -14.96970      -5.34156      -4.99336
    15  Cl(35)             0.03365      14.75465       5.26483       4.92162
    16  C(13)              0.00051       0.56830       0.20278       0.18956
    17  C(13)             -0.00236      -2.65138      -0.94608      -0.88441
    18  C(13)              0.00238       2.68075       0.95656       0.89420
    19  H(1)               0.00052       2.33146       0.83192       0.77769
    20  H(1)               0.00005       0.20891       0.07454       0.06968
    21  H(1)              -0.00003      -0.13842      -0.04939      -0.04617
    22  N(14)              0.08267      26.70980       9.53072       8.90943
    23  H(1)               0.00005       0.23065       0.08230       0.07694
    24  H(1)              -0.00172      -7.67971      -2.74031      -2.56168
    25  H(1)              -0.00116      -5.19412      -1.85339      -1.73257
    26  O(17)             -0.00033       0.19891       0.07098       0.06635
    27  H(1)               0.00002       0.07292       0.02602       0.02432
    28  O(17)              0.00197      -1.19297      -0.42568      -0.39793
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010417     -0.012203      0.001786
     2   Atom        0.007766     -0.005418     -0.002347
     3   Atom        0.004284     -0.002624     -0.001661
     4   Atom        0.001962     -0.001800     -0.000162
     5   Atom        0.004249     -0.002366     -0.001883
     6   Atom        0.002862     -0.001520     -0.001342
     7   Atom        0.012108     -0.007705     -0.004403
     8   Atom        0.002652     -0.000301     -0.002351
     9   Atom       -0.006901      0.013172     -0.006271
    10   Atom       -0.005172     -0.007624      0.012795
    11   Atom        0.009443     -0.006955     -0.002488
    12   Atom        0.002283     -0.001160     -0.001123
    13   Atom        0.043393     -0.072142      0.028748
    14   Atom        1.190514     -1.545036      0.354522
    15   Atom       -0.170875      0.314324     -0.143448
    16   Atom        0.006127     -0.003391     -0.002736
    17   Atom        0.012130     -0.006701     -0.005429
    18   Atom        0.005812     -0.002688     -0.003124
    19   Atom        0.002343     -0.001278     -0.001065
    20   Atom        0.002494     -0.001832     -0.000661
    21   Atom        0.001885     -0.000525     -0.001360
    22   Atom        0.090821     -0.088398     -0.002424
    23   Atom        0.007659     -0.003769     -0.003891
    24   Atom       -0.001630     -0.000757      0.002387
    25   Atom       -0.001905     -0.002906      0.004811
    26   Atom        0.002935     -0.001652     -0.001283
    27   Atom        0.000903     -0.000627     -0.000276
    28   Atom        0.005290     -0.003652     -0.001638
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.008787     -0.000520     -0.000854
     2   Atom       -0.005235      0.000018     -0.001841
     3   Atom        0.000471      0.002440     -0.000287
     4   Atom       -0.000094      0.002523     -0.000104
     5   Atom        0.002616      0.003374      0.001054
     6   Atom        0.000067      0.000879      0.000008
     7   Atom       -0.066322      0.068122     -0.059111
     8   Atom       -0.003839      0.000707     -0.001025
     9   Atom       -0.003605      0.004199     -0.009956
    10   Atom       -0.004709      0.008526     -0.002421
    11   Atom       -0.001712     -0.003708     -0.000431
    12   Atom       -0.001340     -0.001061      0.000188
    13   Atom       -0.033113     -0.130552      0.039764
    14   Atom       -1.525179     -2.481909     -1.609126
    15   Atom       -0.016974      0.004286     -0.118291
    16   Atom        0.004845      0.003838      0.003941
    17   Atom        0.002253      0.000432      0.000341
    18   Atom        0.002884     -0.002317     -0.000566
    19   Atom        0.000591     -0.000061     -0.000112
    20   Atom       -0.000090     -0.002059      0.000186
    21   Atom        0.001993     -0.001395     -0.000875
    22   Atom        0.011719     -0.126261     -0.008132
    23   Atom       -0.003081      0.000941     -0.000786
    24   Atom       -0.005413     -0.013325      0.012167
    25   Atom        0.002357     -0.010931     -0.013262
    26   Atom        0.001151      0.001599      0.001212
    27   Atom        0.001513      0.001699      0.001089
    28   Atom        0.016169      0.017199      0.013155
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0153    -2.049    -0.731    -0.684  0.3242  0.9443  0.0571
     1 C(13)  Bbb     0.0018     0.247     0.088     0.082 -0.0010 -0.0601  0.9982
              Bcc     0.0134     1.803     0.643     0.601  0.9460 -0.3236 -0.0185
 
              Baa    -0.0078    -1.046    -0.373    -0.349  0.3034  0.9031  0.3040
     2 C(13)  Bbb    -0.0018    -0.245    -0.087    -0.082 -0.1492 -0.2701  0.9512
              Bcc     0.0096     1.292     0.461     0.431  0.9411 -0.3340  0.0528
 
              Baa    -0.0030    -0.405    -0.144    -0.135 -0.2531  0.7485  0.6130
     3 C(13)  Bbb    -0.0022    -0.289    -0.103    -0.096 -0.2228 -0.6617  0.7159
              Bcc     0.0052     0.694     0.248     0.232  0.9414  0.0446  0.3342
 
              Baa    -0.0019    -0.992    -0.354    -0.331 -0.4603  0.5240  0.7166
     4 H(1)   Bbb    -0.0018    -0.951    -0.339    -0.317  0.3077  0.8514 -0.4249
              Bcc     0.0036     1.942     0.693     0.648  0.8327 -0.0250  0.5531
 
              Baa    -0.0034    -1.827    -0.652    -0.609 -0.4832  0.4437  0.7547
     5 H(1)   Bbb    -0.0032    -1.709    -0.610    -0.570 -0.0556  0.8447 -0.5323
              Bcc     0.0066     3.535     1.261     1.179  0.8737  0.2992  0.3835
 
              Baa    -0.0015    -0.814    -0.290    -0.271 -0.1405  0.7522  0.6438
     6 H(1)   Bbb    -0.0015    -0.808    -0.288    -0.269 -0.1386 -0.6588  0.7394
              Bcc     0.0030     1.622     0.579     0.541  0.9803  0.0147  0.1968
 
              Baa    -0.0652    -2.514    -0.897    -0.839  0.0625  0.7496  0.6589
     7 N(14)  Bbb    -0.0647    -2.494    -0.890    -0.832  0.7755  0.3791 -0.5048
              Bcc     0.1299     5.008     1.787     1.671  0.6282 -0.5425  0.5576
 
              Baa    -0.0032    -1.716    -0.612    -0.573  0.4184  0.7372  0.5306
     8 H(1)   Bbb    -0.0022    -1.198    -0.427    -0.400 -0.4093 -0.3684  0.8347
              Bcc     0.0055     2.914     1.040     0.972  0.8108 -0.5664  0.1476
 
              Baa    -0.0119    -6.361    -2.270    -2.122 -0.5065  0.2541  0.8240
     9 H(1)   Bbb    -0.0064    -3.427    -1.223    -1.143  0.8401  0.3605  0.4052
              Bcc     0.0183     9.788     3.493     3.265 -0.1940  0.8975 -0.3961
 
              Baa    -0.0119    -6.330    -2.259    -2.112  0.7074  0.6842 -0.1774
    10 H(1)   Bbb    -0.0050    -2.666    -0.951    -0.889 -0.5919  0.7106  0.3803
              Bcc     0.0169     8.996     3.210     3.001  0.3863 -0.1640  0.9077
 
              Baa    -0.0073     0.528     0.188     0.176  0.1429  0.9699  0.1971
    11 O(17)  Bbb    -0.0033     0.242     0.086     0.081  0.2431 -0.2274  0.9430
              Bcc     0.0106    -0.769    -0.275    -0.257  0.9594 -0.0868 -0.2682
 
              Baa    -0.0017    -0.910    -0.325    -0.303  0.3899  0.8027  0.4513
    12 H(1)   Bbb    -0.0013    -0.700    -0.250    -0.234  0.0620 -0.5119  0.8568
              Bcc     0.0030     1.610     0.574     0.537  0.9188 -0.3061 -0.2493
 
              Baa    -0.0972     7.033     2.510     2.346  0.5811 -0.3769  0.7213
    13 O(17)  Bbb    -0.0802     5.804     2.071     1.936  0.4004  0.9040  0.1498
              Bcc     0.1774   -12.837    -4.581    -4.282  0.7086 -0.2018 -0.6762
 
              Baa    -3.8615  -546.719  -195.083  -182.366  0.4759  0.6912  0.5439
    14 Cu(63) Bbb     0.5681    80.426    28.698    26.827 -0.4208  0.7220 -0.5492
              Bcc     3.2935   466.293   166.385   155.539  0.7723 -0.0325 -0.6344
 
              Baa    -0.1722    -9.015    -3.217    -3.007 -0.1967  0.2251  0.9543
    15 Cl(35) Bbb    -0.1714    -8.973    -3.202    -2.993  0.9799  0.0789  0.1834
              Bcc     0.3437    17.987     6.418     6.000 -0.0340  0.9711 -0.2361
 
              Baa    -0.0071    -0.956    -0.341    -0.319 -0.1112  0.7859 -0.6082
    16 C(13)  Bbb    -0.0031    -0.411    -0.147    -0.137 -0.5389  0.4666  0.7014
              Bcc     0.0102     1.367     0.488     0.456  0.8350  0.4058  0.3716
 
              Baa    -0.0070    -0.942    -0.336    -0.314 -0.1110  0.9775 -0.1794
    17 C(13)  Bbb    -0.0054    -0.723    -0.258    -0.241 -0.0468  0.1752  0.9834
              Bcc     0.0124     1.665     0.594     0.555  0.9927  0.1175  0.0263
 
              Baa    -0.0038    -0.505    -0.180    -0.169  0.3427 -0.4988  0.7961
    18 C(13)  Bbb    -0.0035    -0.467    -0.167    -0.156 -0.1140  0.8190  0.5623
              Bcc     0.0072     0.972     0.347     0.324  0.9325  0.2835 -0.2238
 
              Baa    -0.0014    -0.748    -0.267    -0.250 -0.1449  0.9467  0.2877
    19 H(1)   Bbb    -0.0010    -0.553    -0.197    -0.185  0.0663 -0.2808  0.9575
              Bcc     0.0024     1.301     0.464     0.434  0.9872  0.1578 -0.0221
 
              Baa    -0.0019    -1.017    -0.363    -0.339 -0.1903  0.8751 -0.4450
    20 H(1)   Bbb    -0.0016    -0.858    -0.306    -0.286  0.4013  0.4830  0.7782
              Bcc     0.0035     1.875     0.669     0.626  0.8960 -0.0305 -0.4431
 
              Baa    -0.0019    -1.029    -0.367    -0.343  0.1424  0.3700  0.9180
    21 H(1)   Bbb    -0.0016    -0.870    -0.310    -0.290 -0.5488  0.8014 -0.2379
              Bcc     0.0036     1.899     0.678     0.633  0.8237  0.4700 -0.3172
 
              Baa    -0.0904    -3.486    -1.244    -1.163  0.5725 -0.0219  0.8196
    22 N(14)  Bbb    -0.0892    -3.439    -1.227    -1.147 -0.0311  0.9983  0.0483
              Bcc     0.1796     6.925     2.471     2.310  0.8193  0.0532 -0.5709
 
              Baa    -0.0049    -2.596    -0.926    -0.866  0.1680  0.8405  0.5150
    23 H(1)   Bbb    -0.0037    -1.958    -0.699    -0.653 -0.2019 -0.4820  0.8526
              Bcc     0.0085     4.554     1.625     1.519  0.9649 -0.2473  0.0887
 
              Baa    -0.0148    -7.920    -2.826    -2.642  0.5603 -0.4076  0.7211
    24 H(1)   Bbb    -0.0065    -3.474    -1.240    -1.159  0.6458  0.7601 -0.0722
              Bcc     0.0214    11.394     4.066     3.800 -0.5187  0.5061  0.6891
 
              Baa    -0.0151    -8.058    -2.875    -2.688  0.4280  0.6260  0.6518
    25 H(1)   Bbb    -0.0046    -2.450    -0.874    -0.817  0.7918 -0.6075  0.0636
              Bcc     0.0197    10.508     3.750     3.505 -0.4358 -0.4889  0.7557
 
              Baa    -0.0027     0.195     0.070     0.065  0.0414  0.7359 -0.6758
    26 O(17)  Bbb    -0.0012     0.085     0.030     0.028 -0.4289  0.6240  0.6532
              Bcc     0.0039    -0.280    -0.100    -0.094  0.9024  0.2628  0.3414
 
              Baa    -0.0016    -0.838    -0.299    -0.280 -0.3063  0.8876 -0.3441
    27 H(1)   Bbb    -0.0015    -0.792    -0.283    -0.264 -0.6152  0.0912  0.7830
              Bcc     0.0031     1.630     0.582     0.544  0.7264  0.4516  0.5181
 
              Baa    -0.0160     1.155     0.412     0.385 -0.5213  0.8408 -0.1462
    28 O(17)  Bbb    -0.0157     1.136     0.406     0.379 -0.5325 -0.1867  0.8256
              Bcc     0.0317    -2.292    -0.818    -0.764  0.6668  0.5082  0.5450
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Jul 13 11:33:48 2021, MaxMem=  4294967296 cpu:        25.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Tue Jul 13 11:33:58 2021, MaxMem=  4294967296 cpu:       149.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 13 11:33:58 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 13 11:37:27 2021, MaxMem=  4294967296 cpu:      3348.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.48210589D+00-4.48538633D+00 4.14902820D+00
 Polarizability= 1.76952017D+02-5.76160810D+00 1.44735953D+02
                -9.73431403D-01-1.72272144D+00 1.45383289D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.015118094   -0.013165955    0.023321841
      2        6          -0.006121670   -0.001245893   -0.001929386
      3        6           0.004620096    0.004354739    0.000013224
      4        1           0.000753445    0.000722141    0.001052069
      5        1           0.001892380   -0.000385105    0.000552595
      6        1          -0.003868787    0.000547013    0.002428922
      7        7           0.000710313   -0.003884959    0.001509113
      8        1           0.000535983   -0.003405421   -0.000071144
      9        1           0.002778948    0.005162959   -0.000146964
     10        1           0.000555271   -0.001499074   -0.004999574
     11        8           0.019706706   -0.005662872   -0.007625850
     12        1           0.000365279    0.000255310   -0.002298642
     13        8          -0.035460246    0.017433827   -0.012355908
     14       29          -0.001766075    0.001584311    0.001048071
     15       17           0.000276699   -0.000803449   -0.000355514
     16        6          -0.003658600    0.003738415    0.006893681
     17        6          -0.001396293   -0.000586068   -0.002632843
     18        6          -0.001324224   -0.002665955    0.001086543
     19        1          -0.001095020   -0.000422820    0.000086688
     20        1           0.000181648   -0.000346698   -0.000274695
     21        1          -0.000911141    0.002051686   -0.000752937
     22        7           0.004916990    0.002906779    0.006410194
     23        1          -0.000467468    0.000827140   -0.000631771
     24        1           0.000168200   -0.004582157   -0.002672886
     25        1           0.000043331    0.002548388   -0.002059422
     26        8          -0.009270096   -0.001913785   -0.002670715
     27        1          -0.000043144   -0.000619588   -0.001078907
     28        8           0.012759382   -0.000942908   -0.001845783
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.035460246 RMS     0.006756234
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 13 11:37:28 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.039244176 RMS     0.004254587
 Search for a local minimum.
 Step number   1 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .42546D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00089   0.00093   0.00253   0.00257   0.00291
     Eigenvalues ---    0.00404   0.00441   0.01281   0.01371   0.01538
     Eigenvalues ---    0.01810   0.02043   0.02300   0.02973   0.03564
     Eigenvalues ---    0.03679   0.03882   0.03997   0.04447   0.04627
     Eigenvalues ---    0.04695   0.04731   0.04783   0.04927   0.04946
     Eigenvalues ---    0.05117   0.05195   0.05635   0.05794   0.05898
     Eigenvalues ---    0.06070   0.06255   0.07147   0.08441   0.09275
     Eigenvalues ---    0.09441   0.10970   0.12460   0.13527   0.13667
     Eigenvalues ---    0.14108   0.14602   0.15911   0.16255   0.16657
     Eigenvalues ---    0.17157   0.17690   0.18403   0.20513   0.20924
     Eigenvalues ---    0.24598   0.25469   0.26240   0.30223   0.31210
     Eigenvalues ---    0.31494   0.34427   0.34776   0.35234   0.35403
     Eigenvalues ---    0.35882   0.36356   0.36843   0.36922   0.37242
     Eigenvalues ---    0.37273   0.37845   0.45240   0.46017   0.46059
     Eigenvalues ---    0.46114   0.52235   0.54880   0.56008   0.58376
     Eigenvalues ---    0.73031   0.93384   0.95714
 Eigenvalue     1 is  -8.88D-04 should be greater than     0.000000 Eigenvector:
                          D40       D41       D42       D23       D24
   1                   -0.22943  -0.22500  -0.22344  -0.21816  -0.21259
                          D26       D27       D25       D20       D28
   1                   -0.21191  -0.20635  -0.20215  -0.19672  -0.19590
 RFO step:  Lambda=-3.79463312D-03 EMin=-8.88477536D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.14757617 RMS(Int)=  0.00704864
 Iteration  2 RMS(Cart)=  0.01477763 RMS(Int)=  0.00079008
 Iteration  3 RMS(Cart)=  0.00004913 RMS(Int)=  0.00078963
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00078963
 ITry= 1 IFail=0 DXMaxC= 6.23D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86827  -0.00205   0.00000  -0.00929  -0.00852   2.85975
    R2        2.43050   0.02253   0.00000   0.03005   0.03005   2.46055
    R3        2.26222   0.03924   0.00000   0.03835   0.03933   2.30155
    R4        2.86502   0.00735   0.00000   0.01883   0.01883   2.88385
    R5        2.79167  -0.00199   0.00000  -0.01064  -0.01102   2.78065
    R6        2.04395   0.00329   0.00000   0.00833   0.00833   2.05228
    R7        2.04698   0.00089   0.00000   0.00221   0.00221   2.04919
    R8        2.05514  -0.00117   0.00000  -0.00644  -0.00644   2.04870
    R9        2.06139  -0.00450   0.00000  -0.01303  -0.01303   2.04836
   R10        1.92324  -0.00582   0.00000  -0.01438  -0.01438   1.90886
   R11        1.91980  -0.00522   0.00000  -0.01140  -0.01140   1.90840
   R12        3.93089   0.00278   0.00000   0.00572   0.00470   3.93559
   R13        1.81715  -0.00090   0.00000  -0.00206  -0.00206   1.81509
   R14        3.79034  -0.00106   0.00000   0.01392   0.01407   3.80441
   R15        4.34137  -0.00069   0.00000  -0.04586  -0.04586   4.29551
   R16        3.84173   0.00005   0.00000   0.00698   0.00700   3.84873
   R17        2.86390  -0.00126   0.00000  -0.00528  -0.00528   2.85862
   R18        2.45709   0.01017   0.00000   0.01821   0.01821   2.47530
   R19        2.28143   0.01266   0.00000   0.00984   0.00984   2.29127
   R20        2.86599   0.00301   0.00000   0.01057   0.01057   2.87656
   R21        2.76791   0.00540   0.00000   0.01584   0.01584   2.78375
   R22        2.05315   0.00108   0.00000   0.00221   0.00221   2.05536
   R23        2.04517   0.00086   0.00000   0.00190   0.00190   2.04707
   R24        2.05099  -0.00045   0.00000  -0.00109  -0.00109   2.04990
   R25        2.05980  -0.00230   0.00000  -0.00567  -0.00567   2.05414
   R26        1.92022  -0.00530   0.00000  -0.01201  -0.01201   1.90821
   R27        1.91880  -0.00326   0.00000  -0.00813  -0.00813   1.91067
   R28        1.81749   0.00117   0.00000   0.00182   0.00182   1.81931
    A1        2.09005  -0.00138   0.00000  -0.00673  -0.00605   2.08400
    A2        2.12311  -0.00490   0.00000   0.00399   0.00261   2.12572
    A3        2.06971   0.00629   0.00000   0.00282   0.00350   2.07321
    A4        1.91667   0.00076   0.00000   0.00579   0.00567   1.92234
    A5        1.87075   0.00063   0.00000   0.00843   0.00694   1.87769
    A6        1.89734  -0.00077   0.00000  -0.01286  -0.01206   1.88528
    A7        1.94353  -0.00124   0.00000   0.00840   0.00937   1.95291
    A8        1.90778   0.00061   0.00000  -0.00285  -0.00318   1.90460
    A9        1.92701   0.00001   0.00000  -0.00719  -0.00723   1.91978
   A10        1.90148   0.00120   0.00000   0.00527   0.00526   1.90674
   A11        1.93007   0.00184   0.00000   0.00419   0.00418   1.93425
   A12        1.93552   0.00064   0.00000   0.00418   0.00417   1.93969
   A13        1.90777  -0.00131   0.00000  -0.00240  -0.00242   1.90536
   A14        1.88636  -0.00102   0.00000  -0.00366  -0.00368   1.88268
   A15        1.90196  -0.00145   0.00000  -0.00783  -0.00783   1.89413
   A16        1.92297  -0.00184   0.00000  -0.00918  -0.00841   1.91456
   A17        1.92339  -0.00291   0.00000  -0.00593  -0.00443   1.91896
   A18        1.91365   0.00672   0.00000   0.03918   0.03542   1.94907
   A19        1.85000   0.00119   0.00000  -0.00105  -0.00178   1.84822
   A20        1.88896  -0.00121   0.00000  -0.00120  -0.00076   1.88821
   A21        1.96361  -0.00223   0.00000  -0.02355  -0.02186   1.94175
   A22        1.97854   0.00395   0.00000   0.00964   0.00964   1.98817
   A23        2.03108  -0.00350   0.00000   0.00547   0.00317   2.03425
   A24        1.40162   0.00110   0.00000  -0.00199  -0.00244   1.39918
   A25        2.52216  -0.00001   0.00000   0.12989   0.13018   2.65235
   A26        1.69858  -0.00030   0.00000  -0.01674  -0.01838   1.68019
   A27        1.66664  -0.00063   0.00000  -0.00556  -0.00156   1.66509
   A28        1.62702   0.00030   0.00000   0.01030   0.00639   1.63340
   A29        1.99550  -0.00168   0.00000  -0.01139  -0.01139   1.98410
   A30        2.14646  -0.00213   0.00000   0.00389   0.00388   2.15034
   A31        2.14057   0.00380   0.00000   0.00755   0.00755   2.14812
   A32        1.99024  -0.00069   0.00000  -0.01120  -0.01120   1.97904
   A33        1.88330  -0.00108   0.00000   0.00458   0.00457   1.88787
   A34        1.82803   0.00050   0.00000   0.00546   0.00544   1.83347
   A35        1.97131   0.00192   0.00000   0.00258   0.00259   1.97390
   A36        1.91404  -0.00046   0.00000  -0.00072  -0.00072   1.91332
   A37        1.86774  -0.00030   0.00000   0.00013   0.00011   1.86786
   A38        1.92431   0.00107   0.00000   0.00398   0.00398   1.92829
   A39        1.91107  -0.00030   0.00000  -0.00223  -0.00223   1.90884
   A40        1.93824   0.00047   0.00000   0.00120   0.00120   1.93944
   A41        1.89347  -0.00031   0.00000   0.00099   0.00099   1.89447
   A42        1.89724  -0.00075   0.00000  -0.00343  -0.00343   1.89381
   A43        1.89874  -0.00022   0.00000  -0.00056  -0.00056   1.89818
   A44        1.94885  -0.00023   0.00000   0.00990   0.00997   1.95882
   A45        1.89911   0.00011   0.00000   0.00915   0.00911   1.90822
   A46        1.94371  -0.00002   0.00000  -0.00641  -0.00646   1.93725
   A47        1.90760   0.00022   0.00000  -0.00447  -0.00457   1.90303
   A48        1.91057   0.00011   0.00000  -0.00477  -0.00474   1.90583
   A49        1.85115  -0.00017   0.00000  -0.00405  -0.00406   1.84708
   A50        1.92217   0.00072   0.00000   0.00041   0.00041   1.92258
   A51        3.10020   0.00080   0.00000  -0.01873  -0.02082   3.07938
   A52        3.35068   0.00054   0.00000   0.01559   0.01556   3.36623
    D1        1.29362   0.00021   0.00000  -0.09609  -0.09611   1.19751
    D2       -2.87586  -0.00047   0.00000  -0.07745  -0.07703  -2.95289
    D3       -0.79282  -0.00052   0.00000  -0.08827  -0.08829  -0.88111
    D4       -1.82088  -0.00015   0.00000  -0.09954  -0.09894  -1.91982
    D5        0.29282  -0.00083   0.00000  -0.08090  -0.07986   0.21296
    D6        2.37586  -0.00088   0.00000  -0.09172  -0.09112   2.28474
    D7        0.06008   0.00004   0.00000  -0.00619  -0.00588   0.05421
    D8       -3.10777   0.00022   0.00000  -0.00282  -0.00314  -3.11091
    D9       -0.01737  -0.00009   0.00000  -0.01499  -0.01552  -0.03289
   D10       -3.13218  -0.00034   0.00000  -0.01826  -0.01819   3.13282
   D11       -3.08063   0.00028   0.00000  -0.00570  -0.00628  -3.08692
   D12        1.10544   0.00000   0.00000  -0.00866  -0.00925   1.09619
   D13       -1.00656   0.00016   0.00000  -0.00439  -0.00497  -1.01153
   D14        1.13323  -0.00022   0.00000  -0.02512  -0.02465   1.10858
   D15       -0.96388  -0.00050   0.00000  -0.02808  -0.02762  -0.99150
   D16       -3.07588  -0.00033   0.00000  -0.02381  -0.02334  -3.09922
   D17       -1.00058   0.00016   0.00000  -0.01966  -0.01954  -1.02012
   D18       -3.09769  -0.00011   0.00000  -0.02262  -0.02251  -3.12020
   D19        1.07349   0.00005   0.00000  -0.01835  -0.01823   1.05527
   D20        1.68140   0.00034   0.00000   0.13823   0.13818   1.81958
   D21       -2.56637  -0.00103   0.00000   0.12794   0.12849  -2.43788
   D22       -0.39582  -0.00120   0.00000   0.12110   0.12218  -0.27364
   D23       -2.50513   0.00094   0.00000   0.15554   0.15526  -2.34987
   D24       -0.46971  -0.00043   0.00000   0.14526   0.14557  -0.32415
   D25        1.70084  -0.00060   0.00000   0.13841   0.13926   1.84009
   D26       -0.38246   0.00089   0.00000   0.15267   0.15256  -0.22990
   D27        1.65296  -0.00048   0.00000   0.14239   0.14286   1.79582
   D28       -2.45968  -0.00065   0.00000   0.13554   0.13656  -2.32312
   D29        0.32439   0.00115   0.00000  -0.10636  -0.10737   0.21702
   D30       -1.17402   0.00069   0.00000  -0.05838  -0.05724  -1.23126
   D31       -3.02629   0.00060   0.00000  -0.12195  -0.12293   3.13397
   D32       -1.77367   0.00016   0.00000  -0.11756  -0.11797  -1.89164
   D33        3.01110  -0.00030   0.00000  -0.06959  -0.06784   2.94327
   D34        1.15884  -0.00039   0.00000  -0.13316  -0.13352   1.02532
   D35        2.47135   0.00074   0.00000  -0.10190  -0.10297   2.36838
   D36        0.97294   0.00028   0.00000  -0.05392  -0.05284   0.92010
   D37       -0.87933   0.00020   0.00000  -0.11750  -0.11853  -0.99785
   D38       -0.17952   0.00100   0.00000   0.07351   0.07316  -0.10636
   D39        2.34123   0.00102   0.00000   0.20667   0.20639   2.54762
   D40       -2.58036   0.00063   0.00000   0.21655   0.21572  -2.36463
   D41        1.55893   0.00067   0.00000   0.20951   0.20876   1.76769
   D42       -0.50505   0.00051   0.00000   0.20699   0.20605  -0.29900
   D43       -2.45637  -0.00004   0.00000   0.13730   0.13741  -2.31897
   D44        1.71975  -0.00024   0.00000   0.13055   0.13055   1.85030
   D45       -0.31462  -0.00008   0.00000   0.13362   0.13373  -0.18088
   D46        1.27792  -0.00004   0.00000   0.00263   0.00341   1.28134
   D47       -0.82914  -0.00024   0.00000  -0.00413  -0.00344  -0.83258
   D48       -2.86350  -0.00008   0.00000  -0.00106  -0.00026  -2.86376
   D49        0.68544  -0.00046   0.00000   0.04731   0.04731   0.73275
   D50        2.89063   0.00072   0.00000   0.04617   0.04616   2.93679
   D51       -1.40702   0.00015   0.00000   0.05084   0.05086  -1.35616
   D52       -2.49445  -0.00047   0.00000   0.04873   0.04873  -2.44572
   D53       -0.28926   0.00070   0.00000   0.04759   0.04758  -0.24168
   D54        1.69628   0.00014   0.00000   0.05226   0.05228   1.74856
   D55        3.08460  -0.00014   0.00000  -0.00354  -0.00354   3.08106
   D56       -0.01884   0.00002   0.00000  -0.00487  -0.00487  -0.02371
   D57       -1.02985  -0.00014   0.00000  -0.01888  -0.01889  -1.04874
   D58       -3.11184  -0.00024   0.00000  -0.02115  -0.02116  -3.13300
   D59        1.07416  -0.00006   0.00000  -0.01976  -0.01976   1.05440
   D60        3.09496   0.00030   0.00000  -0.01819  -0.01820   3.07676
   D61        1.01297   0.00021   0.00000  -0.02046  -0.02047   0.99250
   D62       -1.08421   0.00038   0.00000  -0.01907  -0.01907  -1.10328
   D63        1.01351  -0.00025   0.00000  -0.01953  -0.01953   0.99398
   D64       -1.06848  -0.00035   0.00000  -0.02180  -0.02180  -1.09028
   D65        3.11752  -0.00018   0.00000  -0.02041  -0.02040   3.09712
   D66        0.59457   0.00007   0.00000  -0.01643  -0.01644   0.57813
   D67        2.69667   0.00020   0.00000  -0.00163  -0.00164   2.69503
   D68       -1.56600   0.00018   0.00000  -0.01166  -0.01165  -1.57765
   D69        2.81081  -0.00027   0.00000  -0.02564  -0.02565   2.78517
   D70       -1.37027  -0.00014   0.00000  -0.01083  -0.01085  -1.38112
   D71        0.65024  -0.00016   0.00000  -0.02087  -0.02085   0.62939
   D72       -1.36436   0.00013   0.00000  -0.02488  -0.02488  -1.38924
   D73        0.73774   0.00026   0.00000  -0.01008  -0.01008   0.72766
   D74        2.75826   0.00024   0.00000  -0.02011  -0.02009   2.73817
         Item               Value     Threshold  Converged?
 Maximum Force            0.039244     0.000450     NO 
 RMS     Force            0.004255     0.000300     NO 
 Maximum Displacement     0.623121     0.001800     NO 
 RMS     Displacement     0.150967     0.001200     NO 
 Predicted change in Energy=-2.488082D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 13 11:37:28 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.608931   -0.416436   -0.712948
      2          6           0        2.669458   -0.864140    0.731359
      3          6           0        3.700531   -0.037831    1.494895
      4          1           0        3.771903   -0.406640    2.512134
      5          1           0        3.417745    1.008578    1.514647
      6          1           0        4.681512   -0.120982    1.041357
      7          7           0        1.319808   -0.717890    1.299016
      8          1           0        2.967847   -1.908243    0.747185
      9          1           0        0.883361   -1.625464    1.377635
     10          1           0        1.379198   -0.357064    2.240364
     11          8           0        3.622888   -0.646782   -1.496667
     12          1           0        4.332181   -1.142717   -1.080109
     13          8           0        1.644895    0.178210   -1.160583
     14         29           0        0.109171    0.484285    0.104674
     15         17           0       -0.485054    2.499256   -0.763491
     16          6           0       -2.366332   -0.823561   -0.680120
     17          6           0       -2.764879    0.055546    0.484627
     18          6           0       -3.894056   -0.527088    1.322853
     19          1           0       -4.781483   -0.668021    0.717818
     20          1           0       -4.132213    0.156673    2.130599
     21          1           0       -3.610974   -1.486245    1.748830
     22          7           0       -1.555163    0.352286    1.271106
     23          1           0       -3.089307    0.990971    0.034395
     24          1           0       -1.688122    1.223677    1.763705
     25          1           0       -1.441665   -0.353961    1.985685
     26          8           0       -3.384224   -1.352795   -1.312240
     27          1           0       -3.076859   -1.856131   -2.073186
     28          8           0       -1.215233   -0.990936   -1.022299
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513315   0.000000
     3  C    2.491887   1.526069   0.000000
     4  H    3.428374   2.143794   1.084384   0.000000
     5  H    2.765325   2.163458   1.084127   1.767272   0.000000
     6  H    2.731387   2.167198   1.083944   1.752761   1.759835
     7  N    2.408466   1.471454   2.483685   2.753417   2.725533
     8  H    2.118088   1.086019   2.143441   2.452828   3.049468
     9  H    2.968143   2.046320   3.235858   3.334111   3.657875
    10  H    3.199659   2.049145   2.458907   2.408600   2.558773
    11  O    1.302069   2.433181   3.053898   4.018751   3.442428
    12  H    1.905750   2.474604   2.872351   3.709438   3.492423
    13  O    1.217927   2.390745   3.365096   4.284280   3.315020
    14  Cu   2.780036   2.960752   3.886282   4.472719   3.634497
    15  Cl   4.251654   4.847469   5.390384   6.107015   4.758558
    16  C    4.992000   5.230019   6.492680   6.931251   6.452076
    17  C    5.525828   5.517129   6.544531   6.859585   6.339877
    18  C    6.815098   6.598726   7.612275   7.758597   7.473787
    19  H    7.531839   7.453533   8.540817   8.743472   8.406739
    20  H    7.338749   7.018736   7.860906   7.933344   7.622795
    21  H    6.774367   6.392658   7.457915   7.500337   7.462029
    22  N    4.676225   4.429271   5.274902   5.522115   5.021937
    23  H    5.916860   6.090203   7.020926   7.427565   6.673319
    24  H    5.223834   4.940973   5.540870   5.747168   5.116461
    25  H    4.867633   4.328389   5.175229   5.240345   5.068753
    26  O    6.095393   6.407975   7.733233   8.168916   7.735254
    27  H    6.020895   6.470678   7.872131   8.368496   7.953552
    28  O    3.879430   4.264061   5.604411   6.140452   5.647888
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.423995   0.000000
     8  H    2.493490   2.106535   0.000000
     9  H    4.099085   1.010127   2.196021   0.000000
    10  H    3.521169   1.009881   2.675733   1.612140   0.000000
    11  O    2.799772   3.622854   2.656169   4.089552   4.368465
    12  H    2.380461   3.862007   2.405502   4.262382   4.512527
    13  O    3.762858   2.637859   3.121388   3.205576   3.453050
    14  Cu   4.706382   2.082623   3.782729   2.582797   2.623358
    15  Cl   6.067663   4.226286   5.799200   4.844615   4.545013
    16  C    7.288979   4.185185   5.627362   3.929110   4.772404
    17  C    7.469260   4.236283   6.065439   4.114962   4.519539
    18  C    8.589793   5.217408   7.023154   4.902361   5.355179
    19  H    9.484314   6.129113   7.848001   5.782950   6.353647
    20  H    8.885117   5.583988   7.522537   5.375775   5.536391
    21  H    8.433848   5.010520   6.668002   4.511786   5.139890
    22  N    6.258825   3.067819   5.083513   3.141535   3.170664
    23  H    7.914294   4.894872   6.752972   4.942886   5.162464
    24  H    6.549972   3.610160   5.702655   3.857354   3.483445
    25  H    6.199947   2.868744   4.836680   2.718859   2.832338
    26  O    8.491931   5.417534   6.700638   5.051936   6.025169
    27  H    8.538352   5.656679   6.670508   5.257825   6.380468
    28  O    6.307702   3.448114   4.633647   3.250601   4.216378
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960504   0.000000
    13  O    2.169336   2.995468   0.000000
    14  Cu   4.023656   4.678104   2.013208   0.000000
    15  Cl   5.225925   6.047311   3.175157   2.273087   0.000000
    16  C    6.047210   6.718030   4.162251   2.907658   3.819329
    17  C    6.724756   7.365628   4.708276   2.930587   3.567508
    18  C    8.029226   8.592101   6.111046   4.304958   5.013271
    19  H    8.691251   9.301437   6.748543   5.061842   5.539424
    20  H    8.599081   9.145656   6.648859   4.711798   5.212027
    21  H    7.972873   8.438875   6.233719   4.519482   5.653968
    22  N    5.955746   6.513376   4.022908   2.036663   3.145505
    23  H    7.076719   7.802130   4.949871   3.239125   3.113467
    24  H    6.506571   7.066197   4.555597   2.555258   3.075906
    25  H    6.153228   6.584719   4.439489   2.577974   4.076018
    26  O    7.045004   7.722753   5.259184   4.193604   4.852279
    27  H    6.832386   7.509263   5.221720   4.513470   5.234707
    28  O    4.873487   5.549791   3.092953   2.280437   3.575135
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.512714   0.000000
    18  C    2.536482   1.522211   0.000000
    19  H    2.794884   2.155138   1.083262   0.000000
    20  H    3.461118   2.142208   1.084759   1.760006   0.000000
    21  H    2.808573   2.165920   1.087003   1.761411   1.765395
    22  N    2.418242   1.473097   2.499279   3.428745   2.723633
    23  H    2.079844   1.087650   2.147615   2.466329   2.485514
    24  H    3.259361   2.039602   2.850557   3.773762   2.691968
    25  H    2.860428   2.042490   2.546279   3.586154   2.742407
    26  O    1.309873   2.365532   2.808102   2.557809   3.832900
    27  H    1.873949   3.208466   3.737279   3.479519   4.778804
    28  O    1.212489   2.401531   3.590402   3.981259   4.445959
                   21         22         23         24         25
    21  H    0.000000
    22  N    2.799067   0.000000
    23  H    3.057454   2.071467   0.000000
    24  H    3.322839   1.009779   2.237854   0.000000
    25  H    2.458468   1.011083   2.886365   1.612128   0.000000
    26  O    3.072356   3.595336   2.719125   4.356192   3.955693
    27  H    3.876842   4.286835   3.542322   5.112294   4.626533
    28  O    3.696493   2.679460   2.925186   3.590258   3.083014
                   26         27         28
    26  O    0.000000
    27  H    0.962736   0.000000
    28  O    2.218001   2.306204   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 6.07D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.624036   -0.144183   -0.837827
      2          6           0        2.682732   -1.156396    0.285606
      3          6           0        3.713128   -0.727265    1.326289
      4          1           0        3.783195   -1.488753    2.095129
      5          1           0        3.430604    0.214593    1.782812
      6          1           0        4.694622   -0.613267    0.880634
      7          7           0        1.332452   -1.260701    0.860968
      8          1           0        2.980817   -2.111094   -0.137637
      9          1           0        0.895665   -2.117246    0.551283
     10          1           0        1.390827   -1.327988    1.866913
     11          8           0        3.638856   -0.025354   -1.644923
     12          1           0        4.347521   -0.650797   -1.474086
     13          8           0        1.660693    0.584093   -0.995721
     14         29           0        0.123557    0.332442    0.279775
     15         17           0       -0.469091    2.526186    0.336164
     16          6           0       -2.351373   -0.523838   -0.983547
     17          6           0       -2.751057   -0.213981    0.442127
     18          6           0       -3.881384   -1.093609    0.957629
     19          1           0       -4.768133   -0.967136    0.348419
     20          1           0       -4.120310   -0.811481    1.977443
     21          1           0       -3.599068   -2.143199    0.942332
     22          7           0       -1.542192   -0.275350    1.281706
     23          1           0       -3.074697    0.824267    0.425412
     24          1           0       -1.675495    0.309203    2.094222
     25          1           0       -1.429732   -1.216261    1.634310
     26          8           0       -3.368661   -0.738409   -1.780324
     27          1           0       -3.060534   -0.876427   -2.681916
     28          8           0       -1.199916   -0.533128   -1.363271
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8338594      0.3109456      0.2986009
 Leave Link  202 at Tue Jul 13 11:37:28 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.3838771611 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2176
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.16D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     137
 GePol: Fraction of low-weight points (<1% of avg)   =       6.30%
 GePol: Cavity surface area                          =    296.142 Ang**2
 GePol: Cavity volume                                =    305.585 Ang**3
 Leave Link  301 at Tue Jul 13 11:37:28 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.36D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.92D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 13 11:37:29 2021, MaxMem=  4294967296 cpu:        16.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 13 11:37:29 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6816.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.977964   -0.208613    0.002085   -0.007933 Ang= -24.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05446544377    
 Leave Link  401 at Tue Jul 13 11:37:34 2021, MaxMem=  4294967296 cpu:        61.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14204928.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2147.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.97D-15 for   1455    745.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2147.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.26D-12 for   1547   1537.
 E= -2747.53569762962    
 DIIS: error= 2.44D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.53569762962     IErMin= 1 ErrMin= 2.44D-02
 ErrMax= 2.44D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-01 BMatP= 8.10D-01
 IDIUse=3 WtCom= 7.56D-01 WtEn= 2.44D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.87D-02 MaxDP=1.25D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.66D-02    CP:  1.53D+00
 E= -2745.36694976205     Delta-E=        2.168747867575 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.30D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.53569762962     IErMin= 1 ErrMin= 2.44D-02
 ErrMax= 7.30D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D+01 BMatP= 8.10D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.959D+00 0.413D-01
 Coeff:      0.959D+00 0.413D-01
 Gap=    -0.188 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 RMSDP=1.23D-01 MaxDP=1.95D+01 DE= 2.17D+00 OVMax= 6.02D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.59D-02    CP:  9.68D-01 -1.46D-01
 E= -2747.57725340286     Delta-E=       -2.210303640810 Rises=F Damp=F
 DIIS: error= 6.93D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57725340286     IErMin= 3 ErrMin= 6.93D-03
 ErrMax= 6.93D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-01 BMatP= 8.10D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-01 0.655D-01 0.912D+00
 Coeff:      0.223D-01 0.655D-01 0.912D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=5.70D-03 MaxDP=6.80D-01 DE=-2.21D+00 OVMax= 1.85D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.58D-03    CP:  9.61D-01 -8.40D-02  7.69D-01
 E= -2747.59084204531     Delta-E=       -0.013588642451 Rises=F Damp=F
 DIIS: error= 8.01D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59084204531     IErMin= 4 ErrMin= 8.01D-04
 ErrMax= 8.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-03 BMatP= 1.26D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.393D-02 0.472D-02 0.104D+00 0.895D+00
 Coeff:     -0.393D-02 0.472D-02 0.104D+00 0.895D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.13D-03 MaxDP=1.56D-01 DE=-1.36D-02 OVMax= 1.19D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.96D-04    CP:  9.55D-01 -7.84D-02  7.25D-01  1.02D+00
 E= -2747.59132900008     Delta-E=       -0.000486954769 Rises=F Damp=F
 DIIS: error= 2.73D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59132900008     IErMin= 5 ErrMin= 2.73D-04
 ErrMax= 2.73D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.43D-04 BMatP= 2.22D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-02-0.116D-02 0.248D-01 0.322D+00 0.657D+00
 Coeff:     -0.232D-02-0.116D-02 0.248D-01 0.322D+00 0.657D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.42D-04 MaxDP=6.84D-02 DE=-4.87D-04 OVMax= 2.35D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.31D-04    CP:  9.58D-01 -8.23D-02  7.48D-01  1.01D+00  8.99D-01
 E= -2747.59149959996     Delta-E=       -0.000170599884 Rises=F Damp=F
 DIIS: error= 2.23D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59149959996     IErMin= 6 ErrMin= 2.23D-04
 ErrMax= 2.23D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-04 BMatP= 7.43D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.907D-03-0.795D-03 0.152D-01 0.297D-02 0.191D+00 0.793D+00
 Coeff:     -0.907D-03-0.795D-03 0.152D-01 0.297D-02 0.191D+00 0.793D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.21D-04 MaxDP=5.30D-02 DE=-1.71D-04 OVMax= 2.13D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.15D-04    CP:  9.59D-01 -8.56D-02  7.60D-01  9.83D-01  8.37D-01
                    CP:  1.15D+00
 E= -2747.59153625595     Delta-E=       -0.000036655987 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59153625595     IErMin= 7 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.69D-05 BMatP= 1.36D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-04-0.163D-03 0.510D-02-0.570D-01-0.441D-01 0.317D+00
 Coeff-Com:  0.779D+00
 Coeff:     -0.926D-04-0.163D-03 0.510D-02-0.570D-01-0.441D-01 0.317D+00
 Coeff:      0.779D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.54D-04 MaxDP=2.47D-02 DE=-3.67D-05 OVMax= 2.11D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.55D-05    CP:  9.60D-01 -8.73D-02  7.66D-01  9.72D-01  8.21D-01
                    CP:  1.29D+00  1.36D+00
 E= -2747.59155238368     Delta-E=       -0.000016127733 Rises=F Damp=F
 DIIS: error= 8.35D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59155238368     IErMin= 8 ErrMin= 8.35D-05
 ErrMax= 8.35D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.20D-06 BMatP= 2.69D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-03 0.393D-04-0.232D-02-0.108D-01-0.472D-01-0.874D-01
 Coeff-Com:  0.268D+00 0.880D+00
 Coeff:      0.113D-03 0.393D-04-0.232D-02-0.108D-01-0.472D-01-0.874D-01
 Coeff:      0.268D+00 0.880D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.03D-05 MaxDP=7.63D-03 DE=-1.61D-05 OVMax= 2.22D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.87D-05    CP:  9.60D-01 -8.76D-02  7.68D-01  9.71D-01  8.28D-01
                    CP:  1.41D+00  1.46D+00  1.35D+00
 E= -2747.59156320115     Delta-E=       -0.000010817465 Rises=F Damp=F
 DIIS: error= 6.49D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59156320115     IErMin= 9 ErrMin= 6.49D-05
 ErrMax= 6.49D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.71D-06 BMatP= 8.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.588D-04 0.719D-04-0.874D-03 0.991D-02 0.332D-03-0.999D-01
 Coeff-Com: -0.156D+00 0.169D+00 0.108D+01
 Coeff:      0.588D-04 0.719D-04-0.874D-03 0.991D-02 0.332D-03-0.999D-01
 Coeff:     -0.156D+00 0.169D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.24D-05 MaxDP=1.16D-02 DE=-1.08D-05 OVMax= 2.56D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.49D-05    CP:  9.60D-01 -8.81D-02  7.70D-01  9.69D-01  8.22D-01
                    CP:  1.49D+00  1.62D+00  1.91D+00  1.77D+00
 E= -2747.59157314349     Delta-E=       -0.000009942340 Rises=F Damp=F
 DIIS: error= 5.85D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59157314349     IErMin=10 ErrMin= 5.85D-05
 ErrMax= 5.85D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.25D-06 BMatP= 4.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.591D-04-0.364D-04 0.188D-02 0.891D-02 0.416D-01 0.658D-01
 Coeff-Com: -0.278D+00-0.836D+00 0.223D+00 0.177D+01
 Coeff:     -0.591D-04-0.364D-04 0.188D-02 0.891D-02 0.416D-01 0.658D-01
 Coeff:     -0.278D+00-0.836D+00 0.223D+00 0.177D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.41D-04 MaxDP=2.16D-02 DE=-9.94D-06 OVMax= 5.20D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.27D-05    CP:  9.61D-01 -8.89D-02  7.75D-01  9.64D-01  8.15D-01
                    CP:  1.65D+00  1.85D+00  2.94D+00  3.00D+00  2.85D+00
 E= -2747.59158868157     Delta-E=       -0.000015538088 Rises=F Damp=F
 DIIS: error= 3.84D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59158868157     IErMin=11 ErrMin= 3.84D-05
 ErrMax= 3.84D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-06 BMatP= 3.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.597D-04-0.572D-04-0.436D-03-0.556D-02 0.875D-02 0.107D+00
 Coeff-Com:  0.122D+00-0.335D+00-0.863D+00 0.249D+00 0.172D+01
 Coeff:     -0.597D-04-0.572D-04-0.436D-03-0.556D-02 0.875D-02 0.107D+00
 Coeff:      0.122D+00-0.335D+00-0.863D+00 0.249D+00 0.172D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=1.66D-02 DE=-1.55D-05 OVMax= 6.13D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.54D-05    CP:  9.62D-01 -8.94D-02  7.80D-01  9.64D-01  8.20D-01
                    CP:  1.84D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.59159942188     Delta-E=       -0.000010740302 Rises=F Damp=F
 DIIS: error= 1.76D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59159942188     IErMin=12 ErrMin= 1.76D-05
 ErrMax= 1.76D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.40D-07 BMatP= 1.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.319D-05 0.322D-05-0.200D-02-0.425D-02-0.152D-01 0.703D-02
 Coeff-Com:  0.176D+00 0.274D+00-0.329D+00-0.750D+00 0.419D+00 0.122D+01
 Coeff:     -0.319D-05 0.322D-05-0.200D-02-0.425D-02-0.152D-01 0.703D-02
 Coeff:      0.176D+00 0.274D+00-0.329D+00-0.750D+00 0.419D+00 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.78D-05 MaxDP=9.29D-03 DE=-1.07D-05 OVMax= 3.35D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.32D-05    CP:  9.63D-01 -8.96D-02  7.82D-01  9.67D-01  8.25D-01
                    CP:  1.97D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.66D+00
 E= -2747.59160181463     Delta-E=       -0.000002392751 Rises=F Damp=F
 DIIS: error= 7.00D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59160181463     IErMin=13 ErrMin= 7.00D-06
 ErrMax= 7.00D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-07 BMatP= 6.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-04 0.113D-04-0.837D-03-0.609D-03-0.671D-02-0.146D-01
 Coeff-Com:  0.357D-01 0.144D+00 0.501D-01-0.292D+00-0.193D+00 0.429D+00
 Coeff-Com:  0.849D+00
 Coeff:      0.169D-04 0.113D-04-0.837D-03-0.609D-03-0.671D-02-0.146D-01
 Coeff:      0.357D-01 0.144D+00 0.501D-01-0.292D+00-0.193D+00 0.429D+00
 Coeff:      0.849D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.22D-05 MaxDP=2.75D-03 DE=-2.39D-06 OVMax= 8.30D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.10D-06    CP:  9.63D-01 -8.97D-02  7.82D-01  9.68D-01  8.27D-01
                    CP:  2.00D+00  2.09D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.83D+00  1.27D+00
 E= -2747.59160202169     Delta-E=       -0.000000207059 Rises=F Damp=F
 DIIS: error= 4.47D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59160202169     IErMin=14 ErrMin= 4.47D-06
 ErrMax= 4.47D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.67D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.457D-05-0.557D-06 0.243D-03 0.791D-03 0.269D-02-0.157D-02
 Coeff-Com: -0.342D-01-0.470D-01 0.713D-01 0.136D+00-0.110D+00-0.223D+00
 Coeff-Com:  0.130D+00 0.108D+01
 Coeff:      0.457D-05-0.557D-06 0.243D-03 0.791D-03 0.269D-02-0.157D-02
 Coeff:     -0.342D-01-0.470D-01 0.713D-01 0.136D+00-0.110D+00-0.223D+00
 Coeff:      0.130D+00 0.108D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.16D-06 MaxDP=1.35D-03 DE=-2.07D-07 OVMax= 2.09D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.61D-06    CP:  9.63D-01 -8.97D-02  7.82D-01  9.69D-01  8.30D-01
                    CP:  2.02D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00  1.38D+00  1.80D+00
 E= -2747.59160206829     Delta-E=       -0.000000046600 Rises=F Damp=F
 DIIS: error= 3.63D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59160206829     IErMin=15 ErrMin= 3.63D-06
 ErrMax= 3.63D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-08 BMatP= 2.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-05-0.565D-06 0.288D-03 0.216D-03 0.190D-02 0.217D-02
 Coeff-Com: -0.163D-01-0.419D-01 0.680D-02 0.975D-01 0.144D-01-0.151D+00
 Coeff-Com: -0.149D+00 0.282D+00 0.952D+00
 Coeff:     -0.218D-05-0.565D-06 0.288D-03 0.216D-03 0.190D-02 0.217D-02
 Coeff:     -0.163D-01-0.419D-01 0.680D-02 0.975D-01 0.144D-01-0.151D+00
 Coeff:     -0.149D+00 0.282D+00 0.952D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.40D-06 MaxDP=5.07D-04 DE=-4.66D-08 OVMax= 7.26D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.00D-06    CP:  9.63D-01 -8.97D-02  7.82D-01  9.70D-01  8.31D-01
                    CP:  2.03D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.91D+00  1.43D+00  2.07D+00  1.53D+00
 E= -2747.59160209065     Delta-E=       -0.000000022365 Rises=F Damp=F
 DIIS: error= 3.20D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59160209065     IErMin=16 ErrMin= 3.20D-06
 ErrMax= 3.20D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.67D-09 BMatP= 1.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-05-0.796D-06-0.135D-03-0.406D-03-0.145D-02 0.918D-04
 Coeff-Com:  0.184D-01 0.285D-01-0.343D-01-0.772D-01 0.467D-01 0.130D+00
 Coeff-Com: -0.297D-01-0.579D+00-0.179D+00 0.168D+01
 Coeff:     -0.201D-05-0.796D-06-0.135D-03-0.406D-03-0.145D-02 0.918D-04
 Coeff:      0.184D-01 0.285D-01-0.343D-01-0.772D-01 0.467D-01 0.130D+00
 Coeff:     -0.297D-01-0.579D+00-0.179D+00 0.168D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.45D-06 MaxDP=5.64D-04 DE=-2.24D-08 OVMax= 1.08D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  9.63D-01 -8.97D-02  7.82D-01  9.70D-01  8.31D-01
                    CP:  2.03D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.92D+00  1.46D+00  2.20D+00  2.10D+00
                    CP:  2.31D+00
 E= -2747.59160211787     Delta-E=       -0.000000027215 Rises=F Damp=F
 DIIS: error= 2.49D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59160211787     IErMin=17 ErrMin= 2.49D-06
 ErrMax= 2.49D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.71D-09 BMatP= 7.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.270D-06-0.441D-07-0.270D-03-0.200D-03-0.181D-02-0.207D-02
 Coeff-Com:  0.183D-01 0.421D-01-0.165D-01-0.961D-01 0.246D-02 0.148D+00
 Coeff-Com:  0.967D-01-0.401D+00-0.719D+00 0.542D+00 0.139D+01
 Coeff:      0.270D-06-0.441D-07-0.270D-03-0.200D-03-0.181D-02-0.207D-02
 Coeff:      0.183D-01 0.421D-01-0.165D-01-0.961D-01 0.246D-02 0.148D+00
 Coeff:      0.967D-01-0.401D+00-0.719D+00 0.542D+00 0.139D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.51D-06 MaxDP=4.17D-04 DE=-2.72D-08 OVMax= 1.29D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.71D-07    CP:  9.63D-01 -8.97D-02  7.83D-01  9.70D-01  8.31D-01
                    CP:  2.04D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.93D+00  1.48D+00  2.27D+00  2.65D+00
                    CP:  3.00D+00  2.37D+00
 E= -2747.59160213963     Delta-E=       -0.000000021768 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59160213963     IErMin=18 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.64D-09 BMatP= 4.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-05 0.663D-06-0.663D-04 0.139D-03-0.222D-04-0.104D-02
 Coeff-Com: -0.155D-02 0.449D-02 0.110D-01-0.296D-02-0.270D-01 0.125D-02
 Coeff-Com:  0.741D-01 0.132D+00-0.292D+00-0.792D+00 0.844D+00 0.105D+01
 Coeff:      0.115D-05 0.663D-06-0.663D-04 0.139D-03-0.222D-04-0.104D-02
 Coeff:     -0.155D-02 0.449D-02 0.110D-01-0.296D-02-0.270D-01 0.125D-02
 Coeff:      0.741D-01 0.132D+00-0.292D+00-0.792D+00 0.844D+00 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.20D-06 MaxDP=3.69D-04 DE=-2.18D-08 OVMax= 1.10D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.92D-07    CP:  9.63D-01 -8.97D-02  7.83D-01  9.70D-01  8.31D-01
                    CP:  2.04D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.95D+00  1.50D+00  2.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.48D+00
 E= -2747.59160215057     Delta-E=       -0.000000010939 Rises=F Damp=F
 DIIS: error= 8.96D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.59160215057     IErMin=19 ErrMin= 8.96D-07
 ErrMax= 8.96D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.20D-10 BMatP= 2.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-06-0.203D-06 0.131D-03 0.798D-04 0.927D-03 0.106D-02
 Coeff-Com: -0.971D-02-0.222D-01 0.850D-02 0.508D-01-0.213D-02-0.774D-01
 Coeff-Com: -0.431D-01 0.223D+00 0.375D+00-0.386D+00-0.688D+00 0.113D+00
 Coeff-Com:  0.146D+01
 Coeff:      0.210D-06-0.203D-06 0.131D-03 0.798D-04 0.927D-03 0.106D-02
 Coeff:     -0.971D-02-0.222D-01 0.850D-02 0.508D-01-0.213D-02-0.774D-01
 Coeff:     -0.431D-01 0.223D+00 0.375D+00-0.386D+00-0.688D+00 0.113D+00
 Coeff:      0.146D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=3.53D-04 DE=-1.09D-08 OVMax= 7.98D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.60D-07    CP:  9.63D-01 -8.97D-02  7.83D-01  9.70D-01  8.31D-01
                    CP:  2.04D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.95D+00  1.52D+00  2.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00
 E= -2747.59160215434     Delta-E=       -0.000000003771 Rises=F Damp=F
 DIIS: error= 3.33D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59160215434     IErMin=20 ErrMin= 3.33D-07
 ErrMax= 3.33D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-10 BMatP= 8.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-06-0.752D-07 0.426D-04-0.346D-04 0.183D-03 0.658D-03
 Coeff-Com: -0.109D-02-0.579D-02-0.182D-02 0.101D-01 0.773D-02-0.142D-01
 Coeff-Com: -0.273D-01-0.547D-02 0.147D+00 0.181D+00-0.384D+00-0.277D+00
 Coeff-Com:  0.281D+00 0.109D+01
 Coeff:     -0.206D-06-0.752D-07 0.426D-04-0.346D-04 0.183D-03 0.658D-03
 Coeff:     -0.109D-02-0.579D-02-0.182D-02 0.101D-01 0.773D-02-0.142D-01
 Coeff:     -0.273D-01-0.547D-02 0.147D+00 0.181D+00-0.384D+00-0.277D+00
 Coeff:      0.281D+00 0.109D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.27D-07 MaxDP=7.58D-05 DE=-3.77D-09 OVMax= 2.63D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59160215506     Delta-E=       -0.000000000719 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59160215506     IErMin=20 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.36D-11 BMatP= 2.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.738D-07-0.269D-04-0.284D-04-0.214D-03-0.129D-03 0.243D-02
 Coeff-Com:  0.471D-02-0.282D-02-0.114D-01 0.258D-02 0.176D-01 0.420D-02
 Coeff-Com: -0.670D-01-0.655D-01 0.179D+00 0.779D-01-0.128D+00-0.342D+00
 Coeff-Com:  0.347D+00 0.982D+00
 Coeff:     -0.738D-07-0.269D-04-0.284D-04-0.214D-03-0.129D-03 0.243D-02
 Coeff:      0.471D-02-0.282D-02-0.114D-01 0.258D-02 0.176D-01 0.420D-02
 Coeff:     -0.670D-01-0.655D-01 0.179D+00 0.779D-01-0.128D+00-0.342D+00
 Coeff:      0.347D+00 0.982D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.14D-07 MaxDP=4.14D-05 DE=-7.19D-10 OVMax= 9.42D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.03D-07    CP:  1.00D+00
 E= -2747.59160215522     Delta-E=       -0.000000000152 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59160215522     IErMin=20 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-11 BMatP= 6.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-04 0.452D-05-0.721D-04-0.153D-03 0.662D-03 0.217D-02
 Coeff-Com: -0.193D-03-0.430D-02-0.116D-02 0.646D-02 0.651D-02-0.122D-01
 Coeff-Com: -0.477D-01-0.300D-02 0.110D+00 0.314D-01-0.153D+00-0.179D+00
 Coeff-Com:  0.278D+00 0.965D+00
 Coeff:     -0.141D-04 0.452D-05-0.721D-04-0.153D-03 0.662D-03 0.217D-02
 Coeff:     -0.193D-03-0.430D-02-0.116D-02 0.646D-02 0.651D-02-0.122D-01
 Coeff:     -0.477D-01-0.300D-02 0.110D+00 0.314D-01-0.153D+00-0.179D+00
 Coeff:      0.278D+00 0.965D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.09D-07 MaxDP=2.99D-05 DE=-1.52D-10 OVMax= 4.73D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  1.00D+00  1.37D+00
 E= -2747.59160215522     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59160215522     IErMin=20 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.91D-12 BMatP= 1.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.243D-05 0.959D-05-0.270D-04-0.204D-03-0.207D-03 0.367D-03
 Coeff-Com:  0.655D-03-0.592D-03-0.122D-02 0.117D-02 0.973D-02 0.835D-03
 Coeff-Com: -0.385D-01 0.930D-02 0.377D-01 0.453D-01-0.117D+00-0.190D+00
 Coeff-Com:  0.127D+00 0.112D+01
 Coeff:      0.243D-05 0.959D-05-0.270D-04-0.204D-03-0.207D-03 0.367D-03
 Coeff:      0.655D-03-0.592D-03-0.122D-02 0.117D-02 0.973D-02 0.835D-03
 Coeff:     -0.385D-01 0.930D-02 0.377D-01 0.453D-01-0.117D+00-0.190D+00
 Coeff:      0.127D+00 0.112D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.91D-08 MaxDP=6.55D-06 DE=-9.09D-12 OVMax= 3.61D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.29D-08    CP:  1.00D+00  1.44D+00  1.00D+00
 E= -2747.59160215517     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 8.80D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59160215522     IErMin=20 ErrMin= 8.80D-08
 ErrMax= 8.80D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.31D-12 BMatP= 5.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.845D-06-0.102D-04-0.373D-05-0.635D-04-0.155D-05 0.406D-04
 Coeff-Com:  0.177D-03-0.166D-03-0.432D-03 0.303D-03 0.492D-02 0.310D-02
 Coeff-Com: -0.169D-01-0.415D-02 0.252D-01 0.346D-01-0.660D-01-0.226D+00
 Coeff-Com:  0.916D-01 0.115D+01
 Coeff:     -0.845D-06-0.102D-04-0.373D-05-0.635D-04-0.155D-05 0.406D-04
 Coeff:      0.177D-03-0.166D-03-0.432D-03 0.303D-03 0.492D-02 0.310D-02
 Coeff:     -0.169D-01-0.415D-02 0.252D-01 0.346D-01-0.660D-01-0.226D+00
 Coeff:      0.916D-01 0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.63D-08 MaxDP=7.29D-06 DE= 5.28D-11 OVMax= 2.85D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.80D-08    CP:  1.00D+00  1.40D+00  8.39D-01  1.66D+00
 E= -2747.59160215517     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 7.54D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59160215522     IErMin=20 ErrMin= 7.54D-08
 ErrMax= 7.54D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-12 BMatP= 3.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-04 0.101D-03 0.126D-03-0.192D-03-0.421D-03 0.338D-03
 Coeff-Com:  0.831D-03-0.538D-03-0.617D-02-0.194D-02 0.249D-01-0.394D-02
 Coeff-Com: -0.236D-01-0.336D-01 0.776D-01 0.135D+00-0.844D-01-0.788D+00
 Coeff-Com:  0.188D-01 0.169D+01
 Coeff:      0.180D-04 0.101D-03 0.126D-03-0.192D-03-0.421D-03 0.338D-03
 Coeff:      0.831D-03-0.538D-03-0.617D-02-0.194D-02 0.249D-01-0.394D-02
 Coeff:     -0.236D-01-0.336D-01 0.776D-01 0.135D+00-0.844D-01-0.788D+00
 Coeff:      0.188D-01 0.169D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.01D-08 MaxDP=4.57D-06 DE= 5.46D-12 OVMax= 4.41D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.33D-08    CP:  1.00D+00  1.32D+00  8.79D-01  1.94D+00  1.90D+00
 E= -2747.59160215519     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 5.35D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59160215522     IErMin=20 ErrMin= 5.35D-08
 ErrMax= 5.35D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-12 BMatP= 2.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.625D-05 0.100D-03 0.500D-04-0.569D-04-0.182D-03-0.799D-05
 Coeff-Com:  0.722D-04-0.705D-03-0.301D-02 0.202D-02 0.103D-01-0.181D-02
 Coeff-Com: -0.238D-01-0.117D-01 0.747D-01 0.163D+00-0.206D+00-0.940D+00
 Coeff-Com:  0.239D+00 0.170D+01
 Coeff:      0.625D-05 0.100D-03 0.500D-04-0.569D-04-0.182D-03-0.799D-05
 Coeff:      0.722D-04-0.705D-03-0.301D-02 0.202D-02 0.103D-01-0.181D-02
 Coeff:     -0.238D-01-0.117D-01 0.747D-01 0.163D+00-0.206D+00-0.940D+00
 Coeff:      0.239D+00 0.170D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.15D-08 MaxDP=6.94D-06 DE=-2.82D-11 OVMax= 5.52D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.59D-08    CP:  1.00D+00  1.27D+00  7.93D-01  2.46D+00  3.00D+00
                    CP:  1.75D+00
 E= -2747.59160215522     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 2.80D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.59160215522     IErMin=20 ErrMin= 2.80D-08
 ErrMax= 2.80D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.67D-13 BMatP= 1.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.709D-05-0.137D-04 0.279D-04-0.833D-04-0.765D-04 0.380D-03
 Coeff-Com:  0.213D-02-0.144D-02-0.118D-01 0.817D-02 0.126D-01 0.777D-02
 Coeff-Com: -0.510D-01-0.448D-01 0.120D+00 0.380D+00-0.390D+00-0.930D+00
 Coeff-Com:  0.640D+00 0.126D+01
 Coeff:      0.709D-05-0.137D-04 0.279D-04-0.833D-04-0.765D-04 0.380D-03
 Coeff:      0.213D-02-0.144D-02-0.118D-01 0.817D-02 0.126D-01 0.777D-02
 Coeff:     -0.510D-01-0.448D-01 0.120D+00 0.380D+00-0.390D+00-0.930D+00
 Coeff:      0.640D+00 0.126D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.09D-08 MaxDP=5.23D-06 DE=-2.73D-11 OVMax= 4.28D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.00D+00  1.23D+00  7.05D-01  2.97D+00  3.00D+00
                    CP:  2.12D+00  2.03D+00
 E= -2747.59160215524     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 6.41D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59160215524     IErMin=20 ErrMin= 6.41D-09
 ErrMax= 6.41D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.10D-14 BMatP= 4.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.928D-05-0.285D-04-0.696D-05 0.740D-04 0.213D-03 0.583D-03
 Coeff-Com: -0.497D-03-0.311D-02 0.113D-02 0.328D-02 0.436D-02-0.927D-02
 Coeff-Com: -0.185D-01 0.112D-03 0.990D-01 0.875D-01-0.192D+00-0.219D+00
 Coeff-Com:  0.226D+00 0.102D+01
 Coeff:     -0.928D-05-0.285D-04-0.696D-05 0.740D-04 0.213D-03 0.583D-03
 Coeff:     -0.497D-03-0.311D-02 0.113D-02 0.328D-02 0.436D-02-0.927D-02
 Coeff:     -0.185D-01 0.112D-03 0.990D-01 0.875D-01-0.192D+00-0.219D+00
 Coeff:      0.226D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.54D-09 MaxDP=1.28D-06 DE=-1.46D-11 OVMax= 1.05D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.36D-09    CP:  1.00D+00  1.24D+00  7.40D-01  3.00D+00  3.00D+00
                    CP:  2.13D+00  2.23D+00  1.13D+00
 E= -2747.59160215524     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.73D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59160215524     IErMin=20 ErrMin= 1.73D-09
 ErrMax= 1.73D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-14 BMatP= 6.10D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-04 0.392D-04 0.515D-04-0.105D-03-0.495D-03 0.337D-03
 Coeff-Com:  0.239D-02-0.203D-02-0.232D-02-0.246D-05 0.935D-02 0.224D-02
 Coeff-Com: -0.289D-01-0.398D-01 0.116D+00 0.104D+00-0.199D+00-0.143D+00
 Coeff-Com:  0.311D+00 0.871D+00
 Coeff:     -0.272D-04 0.392D-04 0.515D-04-0.105D-03-0.495D-03 0.337D-03
 Coeff:      0.239D-02-0.203D-02-0.232D-02-0.246D-05 0.935D-02 0.224D-02
 Coeff:     -0.289D-01-0.398D-01 0.116D+00 0.104D+00-0.199D+00-0.143D+00
 Coeff:      0.311D+00 0.871D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.23D-09 MaxDP=8.69D-07 DE=-3.64D-12 OVMax= 1.96D-07

 Error on total polarization charges =  0.01423
 SCF Done:  E(UBHandHLYP) =  -2747.59160216     A.U. after   29 cycles
            NFock= 29  Conv=0.52D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739175616267D+03 PE=-9.642212140092D+03 EE= 2.588061044509D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Tue Jul 13 11:41:53 2021, MaxMem=  4294967296 cpu:      4121.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11997153D+03


 **** Warning!!: The largest beta MO coefficient is  0.11942283D+03

 Leave Link  801 at Tue Jul 13 11:41:53 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 13 11:41:54 2021, MaxMem=  4294967296 cpu:        10.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 13 11:41:54 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 13 11:46:19 2021, MaxMem=  4294967296 cpu:      4192.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.62D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 5.80D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.49D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-03 5.24D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.60D-05 5.88D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.38D-07 4.32D-05.
     79 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-09 4.97D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.30D-11 4.16D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.56D-13 2.39D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.05D-15 4.78D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.28D-15 2.40D-09.
      2 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 2.10D-15 4.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.85 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 13 12:03:45 2021, MaxMem=  4294967296 cpu:     16695.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Tue Jul 13 12:03:55 2021, MaxMem=  4294967296 cpu:       152.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 13 12:03:55 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 13 12:07:26 2021, MaxMem=  4294967296 cpu:      3358.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.56448481D+00-5.87410177D+00 2.05235067D+00
 Polarizability= 1.76713730D+02-6.28414963D+00 1.47757773D+02
                -3.65683772D+00-2.01653810D+00 1.43083427D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000614915   -0.001402090    0.001191069
      2        6           0.000428413    0.000023716   -0.000761908
      3        6          -0.000194704    0.000096221    0.000529994
      4        1           0.000087509    0.000054114   -0.000070719
      5        1          -0.000208630    0.001115710    0.000241646
      6        1           0.000354602    0.000043929    0.000427590
      7        7          -0.000207537   -0.000542924   -0.000606549
      8        1          -0.000044600   -0.000477461   -0.000317727
      9        1          -0.000083419   -0.000506352   -0.000093094
     10        1          -0.000194615    0.000464183    0.000020126
     11        8           0.000674123   -0.000164424   -0.000665074
     12        1          -0.000332824   -0.000097952   -0.000412626
     13        8          -0.001172515    0.001843742   -0.000145839
     14       29           0.000197804   -0.001187375    0.000406871
     15       17           0.000142264    0.000288818   -0.000447956
     16        6           0.000043506    0.000147838   -0.000025021
     17        6           0.000104789    0.000021072    0.000034698
     18        6           0.000116940   -0.000140409    0.000000965
     19        1          -0.000053645    0.000092715    0.000033905
     20        1          -0.000116434   -0.000085578    0.000021227
     21        1          -0.000011304    0.000351018   -0.000024632
     22        7          -0.000159709   -0.000056554    0.000190605
     23        1          -0.000091706   -0.000101920   -0.000106501
     24        1           0.000001813    0.000463797   -0.000079037
     25        1           0.000166391   -0.000153303    0.000423393
     26        8          -0.000434785   -0.000049487   -0.000073102
     27        1           0.000008030   -0.000082096   -0.000000903
     28        8           0.000365326    0.000041054    0.000308598
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001843742 RMS     0.000452882
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 13 12:07:26 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001520845 RMS     0.000371873
 Search for a local minimum.
 Step number   2 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37187D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.96D-03 DEPred=-2.49D-03 R= 7.88D-01
 TightC=F SS=  1.41D+00  RLast= 7.78D-01 DXNew= 5.0454D-01 2.3352D+00
 Trust test= 7.88D-01 RLast= 7.78D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00091   0.00125   0.00254   0.00270   0.00299
     Eigenvalues ---    0.00426   0.00557   0.01225   0.01346   0.01590
     Eigenvalues ---    0.01916   0.01983   0.02071   0.02741   0.03284
     Eigenvalues ---    0.03679   0.03873   0.04043   0.04328   0.04447
     Eigenvalues ---    0.04630   0.04788   0.04803   0.04871   0.04918
     Eigenvalues ---    0.05046   0.05205   0.05567   0.05787   0.05864
     Eigenvalues ---    0.06115   0.06243   0.07130   0.08555   0.09365
     Eigenvalues ---    0.10318   0.11062   0.12371   0.13339   0.13468
     Eigenvalues ---    0.13734   0.14106   0.15538   0.15945   0.16225
     Eigenvalues ---    0.16890   0.17772   0.18164   0.20259   0.20848
     Eigenvalues ---    0.24498   0.24899   0.26024   0.29392   0.30405
     Eigenvalues ---    0.31450   0.33924   0.34199   0.35895   0.36139
     Eigenvalues ---    0.36240   0.36272   0.36417   0.36568   0.36760
     Eigenvalues ---    0.37188   0.37320   0.47255   0.47700   0.47787
     Eigenvalues ---    0.47836   0.49834   0.51637   0.55275   0.55650
     Eigenvalues ---    0.71981   0.83873   0.89747
 RFO step:  Lambda=-5.19852182D-04 EMin= 9.14989440D-04
 Quintic linear search produced a step of -0.04872.
 Iteration  1 RMS(Cart)=  0.05963395 RMS(Int)=  0.00122781
 Iteration  2 RMS(Cart)=  0.00270841 RMS(Int)=  0.00014112
 Iteration  3 RMS(Cart)=  0.00000272 RMS(Int)=  0.00014111
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00014111
 ITry= 1 IFail=0 DXMaxC= 2.61D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85975   0.00008   0.00042  -0.00052   0.00000   2.85975
    R2        2.46055   0.00095  -0.00146   0.00225   0.00078   2.46134
    R3        2.30155   0.00152  -0.00192   0.00478   0.00299   2.30454
    R4        2.88385   0.00131  -0.00092   0.00462   0.00370   2.88755
    R5        2.78065   0.00038   0.00054   0.00070   0.00121   2.78186
    R6        2.05228   0.00044  -0.00041   0.00101   0.00061   2.05289
    R7        2.04919  -0.00007  -0.00011   0.00032   0.00021   2.04940
    R8        2.04870   0.00114   0.00031   0.00234   0.00266   2.05136
    R9        2.04836   0.00013   0.00064  -0.00073  -0.00009   2.04826
   R10        1.90886   0.00049   0.00070   0.00045   0.00115   1.91002
   R11        1.90840   0.00018   0.00056  -0.00080  -0.00025   1.90815
   R12        3.93559  -0.00042  -0.00023  -0.00782  -0.00819   3.92739
   R13        1.81509  -0.00036   0.00010  -0.00030  -0.00020   1.81489
   R14        3.80441  -0.00037  -0.00069  -0.00416  -0.00484   3.79957
   R15        4.29551   0.00039   0.00223   0.00577   0.00800   4.30352
   R16        3.84873   0.00035  -0.00034  -0.00048  -0.00082   3.84791
   R17        2.85862  -0.00017   0.00026   0.00024   0.00050   2.85912
   R18        2.47530   0.00042  -0.00089   0.00150   0.00062   2.47592
   R19        2.29127   0.00026  -0.00048   0.00104   0.00056   2.29184
   R20        2.87656  -0.00004  -0.00051   0.00006  -0.00045   2.87611
   R21        2.78375  -0.00003  -0.00077   0.00034  -0.00043   2.78332
   R22        2.05536  -0.00001  -0.00011   0.00026   0.00015   2.05551
   R23        2.04707   0.00002  -0.00009   0.00011   0.00002   2.04709
   R24        2.04990  -0.00002   0.00005   0.00012   0.00017   2.05007
   R25        2.05414  -0.00033   0.00028  -0.00119  -0.00092   2.05322
   R26        1.90821   0.00036   0.00059   0.00001   0.00059   1.90880
   R27        1.91067   0.00042   0.00040   0.00018   0.00058   1.91125
   R28        1.81931   0.00006  -0.00009   0.00019   0.00010   1.81941
    A1        2.08400   0.00105   0.00029   0.00675   0.00711   2.09111
    A2        2.12572  -0.00054  -0.00013  -0.00525  -0.00554   2.12018
    A3        2.07321  -0.00051  -0.00017  -0.00166  -0.00176   2.07146
    A4        1.92234   0.00066  -0.00028   0.00259   0.00226   1.92460
    A5        1.87769   0.00015  -0.00034  -0.00395  -0.00447   1.87322
    A6        1.88528  -0.00029   0.00059   0.00538   0.00601   1.89129
    A7        1.95291  -0.00120  -0.00046  -0.01382  -0.01425   1.93865
    A8        1.90460   0.00052   0.00015   0.00584   0.00595   1.91055
    A9        1.91978   0.00018   0.00035   0.00450   0.00494   1.92472
   A10        1.90674  -0.00011  -0.00026  -0.00304  -0.00329   1.90345
   A11        1.93425   0.00019  -0.00020  -0.00010  -0.00032   1.93393
   A12        1.93969   0.00065  -0.00020   0.00478   0.00457   1.94426
   A13        1.90536  -0.00016   0.00012  -0.00163  -0.00151   1.90384
   A14        1.88268  -0.00037   0.00018  -0.00227  -0.00209   1.88059
   A15        1.89413  -0.00024   0.00038   0.00214   0.00251   1.89664
   A16        1.91456   0.00025   0.00041   0.00696   0.00760   1.92216
   A17        1.91896  -0.00020   0.00022  -0.00481  -0.00450   1.91446
   A18        1.94907   0.00007  -0.00173  -0.00364  -0.00599   1.94308
   A19        1.84822   0.00012   0.00009  -0.00081  -0.00078   1.84744
   A20        1.88821  -0.00003   0.00004   0.00819   0.00838   1.89659
   A21        1.94175  -0.00020   0.00107  -0.00528  -0.00404   1.93770
   A22        1.98817   0.00030  -0.00047   0.00362   0.00315   1.99132
   A23        2.03425   0.00006  -0.00015  -0.00058  -0.00110   2.03316
   A24        1.39918   0.00022   0.00012  -0.00058  -0.00032   1.39886
   A25        2.65235   0.00013  -0.00634   0.04147   0.03495   2.68730
   A26        1.68019   0.00020   0.00090  -0.00273  -0.00179   1.67841
   A27        1.66509  -0.00035   0.00008  -0.01903  -0.01766   1.64742
   A28        1.63340  -0.00043  -0.00031  -0.00680  -0.00696   1.62644
   A29        1.98410   0.00004   0.00056  -0.00097  -0.00042   1.98368
   A30        2.15034  -0.00043  -0.00019   0.00023   0.00004   2.15038
   A31        2.14812   0.00040  -0.00037   0.00066   0.00030   2.14841
   A32        1.97904   0.00014   0.00055   0.00259   0.00313   1.98217
   A33        1.88787  -0.00040  -0.00022   0.00129   0.00106   1.88894
   A34        1.83347   0.00009  -0.00027  -0.00340  -0.00366   1.82981
   A35        1.97390   0.00024  -0.00013   0.00054   0.00041   1.97431
   A36        1.91332  -0.00018   0.00004  -0.00149  -0.00145   1.91187
   A37        1.86786   0.00010  -0.00001   0.00006   0.00005   1.86791
   A38        1.92829   0.00000  -0.00019   0.00066   0.00047   1.92876
   A39        1.90884   0.00018   0.00011   0.00014   0.00025   1.90908
   A40        1.93944  -0.00006  -0.00006   0.00032   0.00026   1.93970
   A41        1.89447  -0.00012  -0.00005  -0.00108  -0.00113   1.89334
   A42        1.89381   0.00008   0.00017   0.00082   0.00099   1.89480
   A43        1.89818  -0.00009   0.00003  -0.00092  -0.00089   1.89729
   A44        1.95882  -0.00028  -0.00049  -0.00013  -0.00068   1.95815
   A45        1.90822  -0.00021  -0.00044  -0.00787  -0.00827   1.89995
   A46        1.93725   0.00026   0.00031   0.00274   0.00311   1.94035
   A47        1.90303   0.00020   0.00022  -0.00080  -0.00068   1.90234
   A48        1.90583   0.00006   0.00023   0.00382   0.00400   1.90984
   A49        1.84708  -0.00001   0.00020   0.00231   0.00259   1.84968
   A50        1.92258   0.00001  -0.00002   0.00000  -0.00002   1.92256
   A51        3.07938   0.00042   0.00101  -0.00331  -0.00211   3.07727
   A52        3.36623  -0.00086  -0.00076  -0.04717  -0.04796   3.31827
    D1        1.19751   0.00096   0.00468   0.05317   0.05785   1.25537
    D2       -2.95289  -0.00001   0.00375   0.03530   0.03900  -2.91389
    D3       -0.88111   0.00013   0.00430   0.04137   0.04565  -0.83547
    D4       -1.91982   0.00105   0.00482   0.06099   0.06580  -1.85402
    D5        0.21296   0.00008   0.00389   0.04313   0.04695   0.25991
    D6        2.28474   0.00022   0.00444   0.04920   0.05359   2.33833
    D7        0.05421   0.00033   0.00029   0.01666   0.01695   0.07116
    D8       -3.11091   0.00024   0.00015   0.00902   0.00917  -3.10174
    D9       -0.03289  -0.00002   0.00076  -0.01354  -0.01281  -0.04570
   D10        3.13282   0.00005   0.00089  -0.00587  -0.00507   3.12775
   D11       -3.08692  -0.00019   0.00031  -0.00884  -0.00861  -3.09553
   D12        1.09619  -0.00005   0.00045  -0.00480  -0.00443   1.09176
   D13       -1.01153  -0.00032   0.00024  -0.01065  -0.01049  -1.02202
   D14        1.10858  -0.00005   0.00120   0.00338   0.00465   1.11323
   D15       -0.99150   0.00010   0.00135   0.00742   0.00883  -0.98266
   D16       -3.09922  -0.00017   0.00114   0.00157   0.00277  -3.09645
   D17       -1.02012   0.00015   0.00095   0.00278   0.00374  -1.01637
   D18       -3.12020   0.00030   0.00110   0.00682   0.00793  -3.11227
   D19        1.05527   0.00003   0.00089   0.00097   0.00187   1.05713
   D20        1.81958  -0.00001  -0.00673  -0.03697  -0.04373   1.77585
   D21       -2.43788   0.00017  -0.00626  -0.03668  -0.04289  -2.48077
   D22       -0.27364  -0.00019  -0.00595  -0.04952  -0.05545  -0.32908
   D23       -2.34987   0.00018  -0.00756  -0.04484  -0.05241  -2.40228
   D24       -0.32415   0.00035  -0.00709  -0.04455  -0.05157  -0.37572
   D25        1.84009   0.00000  -0.00678  -0.05739  -0.06413   1.77597
   D26       -0.22990   0.00016  -0.00743  -0.04359  -0.05105  -0.28095
   D27        1.79582   0.00033  -0.00696  -0.04330  -0.05021   1.74561
   D28       -2.32312  -0.00002  -0.00665  -0.05615  -0.06276  -2.38588
   D29        0.21702   0.00012   0.00523   0.03667   0.04186   0.25888
   D30       -1.23126   0.00052   0.00279   0.09585   0.09882  -1.13244
   D31        3.13397   0.00099   0.00599   0.08385   0.08982  -3.05939
   D32       -1.89164  -0.00022   0.00575   0.02489   0.03061  -1.86102
   D33        2.94327   0.00019   0.00330   0.08407   0.08757   3.03084
   D34        1.02532   0.00065   0.00651   0.07206   0.07857   1.10389
   D35        2.36838  -0.00023   0.00502   0.02394   0.02886   2.39724
   D36        0.92010   0.00017   0.00257   0.08312   0.08582   1.00592
   D37       -0.99785   0.00063   0.00577   0.07111   0.07682  -0.92104
   D38       -0.10636  -0.00005  -0.00356  -0.01369  -0.01719  -0.12355
   D39        2.54762   0.00012  -0.01006   0.03244   0.02255   2.57017
   D40       -2.36463  -0.00018  -0.01051   0.02341   0.01299  -2.35164
   D41        1.76769   0.00014  -0.01017   0.03528   0.02474   1.79244
   D42       -0.29900   0.00016  -0.01004   0.04223   0.03244  -0.26656
   D43       -2.31897   0.00014  -0.00669   0.04736   0.04058  -2.27839
   D44        1.85030   0.00021  -0.00636   0.05387   0.04753   1.89783
   D45       -0.18088   0.00020  -0.00652   0.05421   0.04756  -0.13332
   D46        1.28134   0.00009  -0.00017   0.00653   0.00643   1.28777
   D47       -0.83258   0.00016   0.00017   0.01305   0.01339  -0.81919
   D48       -2.86376   0.00015   0.00001   0.01339   0.01342  -2.85035
   D49        0.73275  -0.00008  -0.00230  -0.00815  -0.01045   0.72229
   D50        2.93679   0.00002  -0.00225  -0.00456  -0.00680   2.92999
   D51       -1.35616   0.00001  -0.00248  -0.00555  -0.00803  -1.36419
   D52       -2.44572   0.00005  -0.00237  -0.01053  -0.01290  -2.45862
   D53       -0.24168   0.00015  -0.00232  -0.00694  -0.00925  -0.25093
   D54        1.74856   0.00014  -0.00255  -0.00793  -0.01048   1.73808
   D55        3.08106   0.00011   0.00017  -0.00136  -0.00119   3.07988
   D56       -0.02371   0.00000   0.00024   0.00103   0.00127  -0.02244
   D57       -1.04874  -0.00012   0.00092   0.00316   0.00408  -1.04466
   D58       -3.13300  -0.00009   0.00103   0.00399   0.00502  -3.12798
   D59        1.05440  -0.00006   0.00096   0.00484   0.00580   1.06020
   D60        3.07676   0.00011   0.00089  -0.00110  -0.00021   3.07655
   D61        0.99250   0.00015   0.00100  -0.00026   0.00073   0.99324
   D62       -1.10328   0.00017   0.00093   0.00059   0.00152  -1.10177
   D63        0.99398  -0.00004   0.00095  -0.00049   0.00046   0.99444
   D64       -1.09028  -0.00001   0.00106   0.00034   0.00140  -1.08888
   D65        3.09712   0.00001   0.00099   0.00119   0.00218   3.09930
   D66        0.57813   0.00026   0.00080  -0.00033   0.00049   0.57862
   D67        2.69503  -0.00006   0.00008  -0.01089  -0.01083   2.68420
   D68       -1.57765   0.00008   0.00057  -0.00650  -0.00593  -1.58357
   D69        2.78517   0.00031   0.00125   0.00444   0.00571   2.79087
   D70       -1.38112  -0.00001   0.00053  -0.00612  -0.00561  -1.38673
   D71        0.62939   0.00013   0.00102  -0.00173  -0.00071   0.62868
   D72       -1.38924   0.00029   0.00121   0.00296   0.00419  -1.38506
   D73        0.72766  -0.00002   0.00049  -0.00761  -0.00714   0.72052
   D74        2.73817   0.00011   0.00098  -0.00322  -0.00223   2.73593
         Item               Value     Threshold  Converged?
 Maximum Force            0.001521     0.000450     NO 
 RMS     Force            0.000372     0.000300     NO 
 Maximum Displacement     0.260906     0.001800     NO 
 RMS     Displacement     0.060315     0.001200     NO 
 Predicted change in Energy=-2.984093D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 13 12:07:26 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.640562   -0.403720   -0.725130
      2          6           0        2.678648   -0.879269    0.711020
      3          6           0        3.631026   -0.010397    1.531327
      4          1           0        3.679151   -0.396172    2.543745
      5          1           0        3.286494    1.018621    1.559652
      6          1           0        4.634696   -0.029122    1.122521
      7          7           0        1.305448   -0.800333    1.235577
      8          1           0        3.027218   -1.908113    0.721720
      9          1           0        0.883769   -1.718844    1.246167
     10          1           0        1.325866   -0.495129    2.197880
     11          8           0        3.665193   -0.608989   -1.502599
     12          1           0        4.368953   -1.121185   -1.096711
     13          8           0        1.680073    0.201764   -1.170163
     14         29           0        0.125517    0.459991    0.078586
     15         17           0       -0.466623    2.477948   -0.795152
     16          6           0       -2.368620   -0.837648   -0.663895
     17          6           0       -2.747187    0.062380    0.491849
     18          6           0       -3.876416   -0.490698    1.349374
     19          1           0       -4.770415   -0.632510    0.754281
     20          1           0       -4.100978    0.211285    2.145419
     21          1           0       -3.601116   -1.443750    1.792572
     22          7           0       -1.527926    0.359742    1.262775
     23          1           0       -3.065290    0.993169    0.027524
     24          1           0       -1.645315    1.244786    1.735217
     25          1           0       -1.413799   -0.331995    1.991735
     26          8           0       -3.398075   -1.372492   -1.272817
     27          1           0       -3.103935   -1.888858   -2.030320
     28          8           0       -1.223054   -1.013911   -1.020915
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513316   0.000000
     3  C    2.495460   1.528027   0.000000
     4  H    3.429908   2.143191   1.084494   0.000000
     5  H    2.767763   2.166019   1.085533   1.767556   0.000000
     6  H    2.744213   2.172144   1.083894   1.751477   1.762526
     7  N    2.405037   1.472096   2.473819   2.740276   2.708903
     8  H    2.122752   1.086340   2.149738   2.455760   3.055343
     9  H    2.949896   2.052525   3.247696   3.353704   3.655827
    10  H    3.206364   2.046542   2.448065   2.380623   2.557897
    11  O    1.302483   2.438531   3.092602   4.051961   3.488540
    12  H    1.907921   2.486674   2.947027   3.775498   3.578652
    13  O    1.219510   2.388437   3.339054   4.259924   3.271045
    14  Cu   2.778022   2.951621   3.823652   4.408892   3.535166
    15  Cl   4.238338   4.840680   5.328704   6.049482   4.664828
    16  C    5.028314   5.231351   6.441979   6.859984   6.353755
    17  C    5.543116   5.511300   6.462772   6.761536   6.201605
    18  C    6.839746   6.597525   7.524990   7.649970   7.323219
    19  H    7.560660   7.453274   8.460203   8.640208   8.263694
    20  H    7.353002   7.014993   7.759519   7.813966   7.454505
    21  H    6.810215   6.397173   7.377440   7.393508   7.318243
    22  N    4.680912   4.419824   5.179181   5.415343   4.868357
    23  H    5.922376   6.079968   6.936081   7.331379   6.534006
    24  H    5.209571   4.925165   5.427415   5.629956   4.940113
    25  H    4.881018   4.322945   5.075989   5.123180   4.909543
    26  O    6.140328   6.411353   7.689395   8.099783   7.643544
    27  H    6.075229   6.478617   7.846888   8.316275   7.885361
    28  O    3.922672   4.270949   5.575220   6.092620   5.579116
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.419275   0.000000
     8  H    2.505042   2.110857   0.000000
     9  H    4.115812   1.010737   2.214778   0.000000
    10  H    3.510259   1.009750   2.658979   1.612044   0.000000
    11  O    2.857873   3.619753   2.653738   4.064949   4.379379
    12  H    2.487611   3.863621   2.392947   4.241790   4.528427
    13  O    3.746933   2.632893   3.137770   3.187708   3.457577
    14  Cu   4.654216   2.078287   3.800185   2.585635   2.616199
    15  Cl   5.998860   4.243962   5.809075   4.858353   4.583715
    16  C    7.272649   4.136201   5.672820   3.873354   4.685755
    17  C    7.409340   4.209662   6.105689   4.114073   4.450969
    18  C    8.526637   5.192354   7.075533   4.917148   5.271026
    19  H    9.431638   6.097206   7.901348   5.778569   6.266378
    20  H    8.798643   5.575000   7.571653   5.420493   5.472879
    21  H    8.383242   4.979819   6.730317   4.526414   5.033816
    22  N    6.176472   3.061785   5.117152   3.183876   3.122396
    23  H    7.844354   4.876412   6.783657   4.943194   5.119349
    24  H    6.437141   3.624798   5.727174   3.926645   3.474087
    25  H    6.118134   2.861017   4.880544   2.785325   2.752249
    26  O    8.489270   5.361207   6.749034   4.979902   5.927152
    27  H    8.560691   5.594071   6.720501   5.163918   6.280390
    28  O    6.314853   3.395688   4.679870   3.174160   4.138451
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960400   0.000000
    13  O    2.169916   2.997610   0.000000
    14  Cu   4.021463   4.678481   2.010647   0.000000
    15  Cl   5.205916   6.035519   3.151182   2.277323   0.000000
    16  C    6.096113   6.757411   4.210534   2.907897   3.824656
    17  C    6.748865   7.386731   4.730999   2.929388   3.562628
    18  C    8.063721   8.623627   6.140207   4.305134   5.003852
    19  H    8.732327   9.337720   6.782942   5.061647   5.531575
    20  H    8.619413   9.166602   6.664362   4.711360   5.195503
    21  H    8.022108   8.483749   6.275068   4.522142   5.648104
    22  N    5.962736   6.521771   4.029318   2.036229   3.138188
    23  H    7.085731   7.810401   4.957746   3.235450   3.103939
    24  H    6.490103   7.056136   4.537327   2.548760   3.051683
    25  H    6.171163   6.603145   4.455843   2.580092   4.069356
    26  O    7.108129   7.773088   5.317557   4.195234   4.862866
    27  H    6.909243   7.570007   5.291248   4.515965   5.248814
    28  O    4.928584   5.593549   3.150919   2.280337   3.579977
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.512980   0.000000
    18  C    2.539109   1.521973   0.000000
    19  H    2.796771   2.155271   1.083273   0.000000
    20  H    3.463173   2.142245   1.084848   1.759375   0.000000
    21  H    2.814363   2.165526   1.086518   1.761653   1.764512
    22  N    2.419208   1.472871   2.499230   3.428828   2.724278
    23  H    2.077330   1.087730   2.146410   2.465453   2.483842
    24  H    3.258135   2.039159   2.852822   3.775278   2.695676
    25  H    2.867008   2.045266   2.549960   3.590052   2.745852
    26  O    1.310200   2.365705   2.807535   2.557346   3.832330
    27  H    1.874260   3.208728   3.738169   3.479881   4.779277
    28  O    1.212787   2.402049   3.596158   3.985042   4.450755
                   21         22         23         24         25
    21  H    0.000000
    22  N    2.798461   0.000000
    23  H    3.056318   2.071367   0.000000
    24  H    3.325157   1.010092   2.235142   0.000000
    25  H    2.461710   1.011389   2.888184   1.614200   0.000000
    26  O    3.072933   3.595458   2.719924   4.355524   3.959455
    27  H    3.880698   4.287713   3.541510   5.111416   4.632203
    28  O    3.708861   2.682370   2.919149   3.588354   3.094746
                   26         27         28
    26  O    0.000000
    27  H    0.962789   0.000000
    28  O    2.218728   2.306977   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 6.84D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.650172   -0.100797   -0.825394
      2          6           0        2.674892   -1.186553    0.228479
      3          6           0        3.623734   -0.801867    1.362756
      4          1           0        3.662253   -1.612233    2.082444
      5          1           0        3.282716    0.099914    1.861633
      6          1           0        4.630610   -0.636504    0.997129
      7          7           0        1.297782   -1.349452    0.722541
      8          1           0        3.019633   -2.106246   -0.235691
      9          1           0        0.872703   -2.165896    0.305029
     10          1           0        1.311505   -1.523741    1.717040
     11          8           0        3.680320    0.069401   -1.604040
     12          1           0        4.378906   -0.577289   -1.477006
     13          8           0        1.695523    0.648496   -0.945431
     14         29           0        0.131843    0.311116    0.272674
     15         17           0       -0.445876    2.508499    0.427429
     16          6           0       -2.360881   -0.479015   -0.999286
     17          6           0       -2.745539   -0.212479    0.439501
     18          6           0       -3.883678   -1.091412    0.938015
     19          1           0       -4.773333   -0.935884    0.339847
     20          1           0       -4.112138   -0.835308    1.967147
     21          1           0       -3.615436   -2.143292    0.891987
     22          7           0       -1.531496   -0.313610    1.267282
     23          1           0       -3.056492    0.829722    0.456267
     24          1           0       -1.649502    0.253648    2.094674
     25          1           0       -1.425789   -1.264730    1.594551
     26          8           0       -3.387300   -0.664670   -1.792142
     27          1           0       -3.088903   -0.774479   -2.700913
     28          8           0       -1.213106   -0.478272   -1.391031
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8370311      0.3118568      0.2987401
 Leave Link  202 at Tue Jul 13 12:07:26 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.3590540136 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2177
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.23D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     130
 GePol: Fraction of low-weight points (<1% of avg)   =       5.97%
 GePol: Cavity surface area                          =    295.927 Ang**2
 GePol: Cavity volume                                =    306.111 Ang**3
 Leave Link  301 at Tue Jul 13 12:07:26 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.32D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.46D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 13 12:07:27 2021, MaxMem=  4294967296 cpu:        11.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 13 12:07:28 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6816.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999760   -0.021661    0.001909    0.002714 Ang=  -2.51 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05584713280    
 Leave Link  401 at Tue Jul 13 12:07:31 2021, MaxMem=  4294967296 cpu:        49.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14217987.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2176.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.54D-15 for   1870    933.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2176.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.99D-13 for   1633   1630.
 E= -2747.58505275829    
 DIIS: error= 8.85D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58505275829     IErMin= 1 ErrMin= 8.85D-03
 ErrMax= 8.85D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 1.08D-01
 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.85D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.463 Goal=   None    Shift=    0.000
 GapD=    0.462 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.85D-03 MaxDP=3.07D-01              OVMax= 1.70D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.81D-03    CP:  1.01D+00
 E= -2747.59166926042     Delta-E=       -0.006616502127 Rises=F Damp=F
 DIIS: error= 3.97D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59166926042     IErMin= 2 ErrMin= 3.97D-04
 ErrMax= 3.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-04 BMatP= 1.08D-01
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03
 Coeff-Com: -0.171D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.171D-01 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.02D-04 MaxDP=2.90D-02 DE=-6.62D-03 OVMax= 4.02D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.57D-04    CP:  1.01D+00  1.03D+00
 E= -2747.59190061476     Delta-E=       -0.000231354339 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59190061476     IErMin= 3 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 4.60D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com: -0.615D-02 0.180D+00 0.826D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.614D-02 0.180D+00 0.826D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.70D-04 MaxDP=3.58D-02 DE=-2.31D-04 OVMax= 1.48D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.25D-04    CP:  1.01D+00  1.05D+00  4.95D-01
 E= -2747.59191329648     Delta-E=       -0.000012681720 Rises=F Damp=F
 DIIS: error= 1.86D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59191329648     IErMin= 3 ErrMin= 1.51D-04
 ErrMax= 1.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.02D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
 Coeff-Com: -0.159D-03-0.117D+00 0.547D+00 0.570D+00
 Coeff-En:   0.000D+00 0.000D+00 0.216D+00 0.784D+00
 Coeff:     -0.159D-03-0.117D+00 0.547D+00 0.570D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.57D-04 MaxDP=2.00D-02 DE=-1.27D-05 OVMax= 1.01D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.69D-05    CP:  1.01D+00  1.05D+00  7.55D-01  4.25D-01
 E= -2747.59192803388     Delta-E=       -0.000014737403 Rises=F Damp=F
 DIIS: error= 5.53D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59192803388     IErMin= 5 ErrMin= 5.53D-05
 ErrMax= 5.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 1.02D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-03-0.556D-01 0.184D+00 0.222D+00 0.649D+00
 Coeff:      0.208D-03-0.556D-01 0.184D+00 0.222D+00 0.649D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.02D-05 MaxDP=3.54D-03 DE=-1.47D-05 OVMax= 7.80D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  1.01D+00  1.05D+00  7.55D-01  5.27D-01  8.48D-01
 E= -2747.59192994482     Delta-E=       -0.000001910944 Rises=F Damp=F
 DIIS: error= 4.99D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59192994482     IErMin= 6 ErrMin= 4.99D-05
 ErrMax= 4.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 3.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.973D-04 0.831D-02-0.630D-01-0.620D-01 0.220D+00 0.897D+00
 Coeff:      0.973D-04 0.831D-02-0.630D-01-0.620D-01 0.220D+00 0.897D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.42D-05 MaxDP=1.81D-03 DE=-1.91D-06 OVMax= 1.08D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.70D-06    CP:  1.01D+00  1.05D+00  7.63D-01  5.05D-01  9.90D-01
                    CP:  1.68D+00
 E= -2747.59193198261     Delta-E=       -0.000002037789 Rises=F Damp=F
 DIIS: error= 4.36D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59193198261     IErMin= 7 ErrMin= 4.36D-05
 ErrMax= 4.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-07 BMatP= 1.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.840D-04 0.319D-01-0.113D+00-0.136D+00-0.290D+00 0.222D+00
 Coeff-Com:  0.129D+01
 Coeff:     -0.840D-04 0.319D-01-0.113D+00-0.136D+00-0.290D+00 0.222D+00
 Coeff:      0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.16D-05 MaxDP=3.31D-03 DE=-2.04D-06 OVMax= 1.72D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.86D-06    CP:  1.01D+00  1.05D+00  7.45D-01  5.31D-01  1.11D+00
                    CP:  2.92D+00  2.07D+00
 E= -2747.59193456963     Delta-E=       -0.000002587021 Rises=F Damp=F
 DIIS: error= 3.34D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59193456963     IErMin= 8 ErrMin= 3.34D-05
 ErrMax= 3.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-07 BMatP= 9.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-03 0.808D-02-0.160D-02-0.136D-01-0.293D+00-0.614D+00
 Coeff-Com:  0.520D+00 0.139D+01
 Coeff:     -0.115D-03 0.808D-02-0.160D-02-0.136D-01-0.293D+00-0.614D+00
 Coeff:      0.520D+00 0.139D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.94D-05 MaxDP=4.86D-03 DE=-2.59D-06 OVMax= 2.34D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.78D-05    CP:  1.01D+00  1.05D+00  7.28D-01  5.66D-01  1.23D+00
                    CP:  3.00D+00  3.00D+00  2.37D+00
 E= -2747.59193712263     Delta-E=       -0.000002552997 Rises=F Damp=F
 DIIS: error= 2.03D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59193712263     IErMin= 9 ErrMin= 2.03D-05
 ErrMax= 2.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 5.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.486D-04-0.309D-01 0.119D+00 0.136D+00 0.189D+00-0.469D+00
 Coeff-Com: -0.111D+01 0.513D+00 0.165D+01
 Coeff:      0.486D-04-0.309D-01 0.119D+00 0.136D+00 0.189D+00-0.469D+00
 Coeff:     -0.111D+01 0.513D+00 0.165D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.31D-05 MaxDP=7.38D-03 DE=-2.55D-06 OVMax= 3.04D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.52D-05    CP:  1.01D+00  1.05D+00  7.04D-01  6.42D-01  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.53D+00
 E= -2747.59193875295     Delta-E=       -0.000001630315 Rises=F Damp=F
 DIIS: error= 4.24D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59193875295     IErMin=10 ErrMin= 4.24D-06
 ErrMax= 4.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 2.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.405D-04-0.125D-01 0.415D-01 0.509D-01 0.124D+00-0.306D-01
 Coeff-Com: -0.499D+00-0.102D+00 0.569D+00 0.858D+00
 Coeff:      0.405D-04-0.125D-01 0.415D-01 0.509D-01 0.124D+00-0.306D-01
 Coeff:     -0.499D+00-0.102D+00 0.569D+00 0.858D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.82D-03 DE=-1.63D-06 OVMax= 6.87D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.72D-06    CP:  1.01D+00  1.05D+00  7.02D-01  6.63D-01  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.90D+00  1.31D+00
 E= -2747.59193884759     Delta-E=       -0.000000094642 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59193884759     IErMin=11 ErrMin= 1.66D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 3.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.593D-06 0.322D-02-0.140D-01-0.150D-01-0.129D-01 0.800D-01
 Coeff-Com:  0.111D+00-0.112D+00-0.200D+00 0.168D+00 0.992D+00
 Coeff:     -0.593D-06 0.322D-02-0.140D-01-0.150D-01-0.129D-01 0.800D-01
 Coeff:      0.111D+00-0.112D+00-0.200D+00 0.168D+00 0.992D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.36D-06 MaxDP=6.14D-04 DE=-9.46D-08 OVMax= 1.33D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.47D-07    CP:  1.01D+00  1.05D+00  6.99D-01  6.71D-01  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.32D+00
 E= -2747.59193885529     Delta-E=       -0.000000007698 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59193885529     IErMin=12 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 4.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.304D-05 0.205D-02-0.797D-02-0.908D-02-0.131D-01 0.296D-01
 Coeff-Com:  0.763D-01-0.332D-01-0.113D+00 0.882D-03 0.371D+00 0.696D+00
 Coeff:     -0.304D-05 0.205D-02-0.797D-02-0.908D-02-0.131D-01 0.296D-01
 Coeff:      0.763D-01-0.332D-01-0.113D+00 0.882D-03 0.371D+00 0.696D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.74D-07 MaxDP=9.19D-05 DE=-7.70D-09 OVMax= 2.00D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  1.01D+00  1.05D+00  6.99D-01  6.72D-01  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.42D+00  1.25D+00
 E= -2747.59193885701     Delta-E=       -0.000000001725 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59193885701     IErMin=13 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.701D-06-0.828D-03 0.390D-02 0.405D-02 0.220D-02-0.282D-01
 Coeff-Com: -0.260D-01 0.405D-01 0.561D-01-0.751D-01-0.339D+00 0.188D+00
 Coeff-Com:  0.117D+01
 Coeff:     -0.701D-06-0.828D-03 0.390D-02 0.405D-02 0.220D-02-0.282D-01
 Coeff:     -0.260D-01 0.405D-01 0.561D-01-0.751D-01-0.339D+00 0.188D+00
 Coeff:      0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.23D-04 DE=-1.73D-09 OVMax= 2.81D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.09D-07    CP:  1.01D+00  1.05D+00  7.00D-01  6.73D-01  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.56D+00  1.73D+00  2.42D+00
 E= -2747.59193885969     Delta-E=       -0.000000002678 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59193885969     IErMin=14 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-10 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.258D-05-0.189D-02 0.736D-02 0.847D-02 0.122D-01-0.292D-01
 Coeff-Com: -0.700D-01 0.341D-01 0.104D+00-0.879D-02-0.370D+00-0.614D+00
 Coeff-Com:  0.147D+00 0.178D+01
 Coeff:      0.258D-05-0.189D-02 0.736D-02 0.847D-02 0.122D-01-0.292D-01
 Coeff:     -0.700D-01 0.341D-01 0.104D+00-0.879D-02-0.370D+00-0.614D+00
 Coeff:      0.147D+00 0.178D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.16D-06 MaxDP=2.37D-04 DE=-2.68D-09 OVMax= 4.94D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.21D-07    CP:  1.01D+00  1.05D+00  7.01D-01  6.76D-01  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.80D+00  2.52D+00  3.00D+00  2.77D+00
 E= -2747.59193886337     Delta-E=       -0.000000003679 Rises=F Damp=F
 DIIS: error= 7.27D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59193886337     IErMin=15 ErrMin= 7.27D-07
 ErrMax= 7.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 7.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-05-0.357D-03 0.860D-03 0.126D-02 0.549D-02 0.630D-02
 Coeff-Com: -0.170D-01-0.143D-01 0.116D-01 0.557D-01 0.708D-01-0.474D+00
 Coeff-Com: -0.862D+00 0.914D+00 0.130D+01
 Coeff:      0.197D-05-0.357D-03 0.860D-03 0.126D-02 0.549D-02 0.630D-02
 Coeff:     -0.170D-01-0.143D-01 0.116D-01 0.557D-01 0.708D-01-0.474D+00
 Coeff:     -0.862D+00 0.914D+00 0.130D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.14D-06 MaxDP=2.51D-04 DE=-3.68D-09 OVMax= 5.20D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.78D-07    CP:  1.01D+00  1.05D+00  7.03D-01  6.79D-01  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
 E= -2747.59193886574     Delta-E=       -0.000000002377 Rises=F Damp=F
 DIIS: error= 3.57D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59193886574     IErMin=16 ErrMin= 3.57D-07
 ErrMax= 3.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 4.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.823D-06 0.934D-03-0.376D-02-0.439D-02-0.452D-02 0.171D-01
 Coeff-Com:  0.336D-01-0.227D-01-0.540D-01 0.225D-01 0.222D+00 0.181D+00
 Coeff-Com: -0.349D+00-0.678D+00 0.400D+00 0.124D+01
 Coeff:     -0.823D-06 0.934D-03-0.376D-02-0.439D-02-0.452D-02 0.171D-01
 Coeff:      0.336D-01-0.227D-01-0.540D-01 0.225D-01 0.222D+00 0.181D+00
 Coeff:     -0.349D+00-0.678D+00 0.400D+00 0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=1.46D-04 DE=-2.38D-09 OVMax= 3.43D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.16D-07    CP:  1.01D+00  1.05D+00  7.04D-01  6.81D-01  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00
 E= -2747.59193886645     Delta-E=       -0.000000000703 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59193886645     IErMin=17 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 1.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.709D-06 0.351D-03-0.126D-02-0.157D-02-0.260D-02 0.303D-02
 Coeff-Com:  0.140D-01-0.253D-02-0.190D-01-0.653D-02 0.478D-01 0.167D+00
 Coeff-Com:  0.113D+00-0.417D+00-0.212D+00 0.349D+00 0.969D+00
 Coeff:     -0.709D-06 0.351D-03-0.126D-02-0.157D-02-0.260D-02 0.303D-02
 Coeff:      0.140D-01-0.253D-02-0.190D-01-0.653D-02 0.478D-01 0.167D+00
 Coeff:      0.113D+00-0.417D+00-0.212D+00 0.349D+00 0.969D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.22D-07 MaxDP=5.38D-05 DE=-7.03D-10 OVMax= 9.54D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.48D-07    CP:  1.01D+00  1.05D+00  7.04D-01  6.81D-01  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00  1.59D+00
 E= -2747.59193886666     Delta-E=       -0.000000000215 Rises=F Damp=F
 DIIS: error= 4.47D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59193886666     IErMin=18 ErrMin= 4.47D-08
 ErrMax= 4.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-12 BMatP= 3.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-06-0.271D-03 0.111D-02 0.126D-02 0.118D-02-0.562D-02
 Coeff-Com: -0.925D-02 0.762D-02 0.154D-01-0.855D-02-0.688D-01-0.384D-01
 Coeff-Com:  0.141D+00 0.173D+00-0.179D+00-0.377D+00 0.160D+00 0.119D+01
 Coeff:      0.185D-06-0.271D-03 0.111D-02 0.126D-02 0.118D-02-0.562D-02
 Coeff:     -0.925D-02 0.762D-02 0.154D-01-0.855D-02-0.688D-01-0.384D-01
 Coeff:      0.141D+00 0.173D+00-0.179D+00-0.377D+00 0.160D+00 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=1.74D-05 DE=-2.15D-10 OVMax= 4.12D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.87D-08    CP:  1.01D+00  1.05D+00  7.04D-01  6.81D-01  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00  1.86D+00  1.38D+00
 E= -2747.59193886658     Delta-E=        0.000000000079 Rises=F Damp=F
 DIIS: error= 2.96D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.59193886666     IErMin=19 ErrMin= 2.96D-08
 ErrMax= 2.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 7.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.840D-07-0.442D-04 0.159D-03 0.201D-03 0.347D-03-0.405D-03
 Coeff-Com: -0.172D-02 0.224D-03 0.251D-02 0.608D-03-0.622D-02-0.200D-01
 Coeff-Com: -0.134D-01 0.502D-01 0.288D-01-0.467D-01-0.126D+00 0.164D-02
 Coeff-Com:  0.113D+01
 Coeff:      0.840D-07-0.442D-04 0.159D-03 0.201D-03 0.347D-03-0.405D-03
 Coeff:     -0.172D-02 0.224D-03 0.251D-02 0.608D-03-0.622D-02-0.200D-01
 Coeff:     -0.134D-01 0.502D-01 0.288D-01-0.467D-01-0.126D+00 0.164D-02
 Coeff:      0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.12D-08 MaxDP=1.90D-06 DE= 7.91D-11 OVMax= 1.11D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.01D+00  1.05D+00  7.04D-01  6.81D-01  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.90D+00  1.42D+00  1.26D+00
 E= -2747.59193886656     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 2.62D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59193886666     IErMin=20 ErrMin= 2.62D-08
 ErrMax= 2.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-13 BMatP= 1.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-07 0.676D-04-0.285D-03-0.313D-03-0.257D-03 0.156D-02
 Coeff-Com:  0.222D-02-0.219D-02-0.379D-02 0.270D-02 0.184D-01 0.570D-02
 Coeff-Com: -0.450D-01-0.369D-01 0.617D-01 0.975D-01-0.828D-01-0.356D+00
 Coeff-Com:  0.317D+00 0.102D+01
 Coeff:     -0.320D-07 0.676D-04-0.285D-03-0.313D-03-0.257D-03 0.156D-02
 Coeff:      0.222D-02-0.219D-02-0.379D-02 0.270D-02 0.184D-01 0.570D-02
 Coeff:     -0.450D-01-0.369D-01 0.617D-01 0.975D-01-0.828D-01-0.356D+00
 Coeff:      0.317D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.00D-08 MaxDP=3.04D-06 DE= 1.91D-11 OVMax= 6.88D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59193886660     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.18D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59193886666     IErMin=20 ErrMin= 2.18D-08
 ErrMax= 2.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 6.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.310D-04-0.122D-03-0.144D-03-0.180D-03 0.521D-03 0.110D-02
 Coeff-Com: -0.596D-03-0.176D-02 0.461D-03 0.660D-02 0.830D-02-0.577D-02
 Coeff-Com: -0.266D-01 0.390D-02 0.395D-01 0.277D-01-0.809D-01-0.346D+00
 Coeff-Com:  0.221D+00 0.115D+01
 Coeff:      0.310D-04-0.122D-03-0.144D-03-0.180D-03 0.521D-03 0.110D-02
 Coeff:     -0.596D-03-0.176D-02 0.461D-03 0.660D-02 0.830D-02-0.577D-02
 Coeff:     -0.266D-01 0.390D-02 0.395D-01 0.277D-01-0.809D-01-0.346D+00
 Coeff:      0.221D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.25D-08 MaxDP=4.98D-06 DE=-3.55D-11 OVMax= 6.14D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00
 E= -2747.59193886659     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.72D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.59193886666     IErMin=20 ErrMin= 1.72D-08
 ErrMax= 1.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 2.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.675D-05 0.320D-05-0.448D-04-0.156D-03 0.354D-04 0.309D-03
 Coeff-Com:  0.857D-04-0.618D-03-0.203D-02 0.170D-02 0.953D-02 0.201D-02
 Coeff-Com: -0.159D-01-0.174D-01 0.272D-01 0.894D-01-0.109D+00-0.340D+00
 Coeff-Com: -0.497D-02 0.136D+01
 Coeff:      0.675D-05 0.320D-05-0.448D-04-0.156D-03 0.354D-04 0.309D-03
 Coeff:      0.857D-04-0.618D-03-0.203D-02 0.170D-02 0.953D-02 0.201D-02
 Coeff:     -0.159D-01-0.174D-01 0.272D-01 0.894D-01-0.109D+00-0.340D+00
 Coeff:     -0.497D-02 0.136D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.77D-09 MaxDP=7.49D-07 DE= 5.46D-12 OVMax= 5.72D-07

 Error on total polarization charges =  0.01423
 SCF Done:  E(UBHandHLYP) =  -2747.59193887     A.U. after   22 cycles
            NFock= 22  Conv=0.68D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739159906346D+03 PE=-9.644170371413D+03 EE= 2.589059472187D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Jul 13 12:10:49 2021, MaxMem=  4294967296 cpu:      3138.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13140723D+03


 **** Warning!!: The largest beta MO coefficient is  0.13188885D+03

 Leave Link  801 at Tue Jul 13 12:10:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 13 12:10:51 2021, MaxMem=  4294967296 cpu:        19.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 13 12:10:51 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 13 12:15:14 2021, MaxMem=  4294967296 cpu:      4183.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.66D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 5.68D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-01 1.49D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.16D-03 5.00D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.52D-05 5.59D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.38D-07 4.23D-05.
     78 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.51D-09 5.19D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.36D-11 4.03D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-13 2.35D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.98D-15 2.84D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D-14 8.38D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.76D-15
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.90 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 13 12:32:26 2021, MaxMem=  4294967296 cpu:     16488.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Tue Jul 13 12:32:36 2021, MaxMem=  4294967296 cpu:       147.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 13 12:32:36 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 13 12:36:07 2021, MaxMem=  4294967296 cpu:      3373.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.52272068D+00-6.00959939D+00 1.73571463D+00
 Polarizability= 1.76637943D+02-6.04537740D+00 1.48391283D+02
                -4.12724110D+00-1.76650558D+00 1.42681711D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000079220    0.000275811    0.000182834
      2        6           0.000038500   -0.000186277    0.000042014
      3        6          -0.000022099    0.000030379   -0.000002978
      4        1          -0.000130322   -0.000012240    0.000100194
      5        1           0.000063881    0.000195504   -0.000062553
      6        1           0.000062697    0.000042730   -0.000196204
      7        7           0.000048886   -0.000282102   -0.000295773
      8        1          -0.000136280    0.000090388    0.000145018
      9        1           0.000108042   -0.000206648   -0.000680505
     10        1           0.000235501   -0.000020819    0.000269058
     11        8          -0.000108828   -0.000050736    0.000098262
     12        1          -0.000094512   -0.000066132    0.000052488
     13        8           0.000140930   -0.000016365    0.000056893
     14       29          -0.000251342    0.000135646    0.000047568
     15       17           0.000007273   -0.000063589   -0.000104436
     16        6          -0.000077624    0.000016858   -0.000145145
     17        6          -0.000052022    0.000087873   -0.000002371
     18        6          -0.000003723   -0.000016425    0.000006352
     19        1           0.000002421    0.000000567   -0.000010956
     20        1          -0.000004638   -0.000056946   -0.000059016
     21        1          -0.000008720    0.000038307    0.000012954
     22        7          -0.000014914    0.000084649   -0.000009834
     23        1           0.000027779    0.000072458    0.000032775
     24        1           0.000036812   -0.000032019    0.000026566
     25        1          -0.000081664   -0.000061789    0.000132148
     26        8           0.000014392    0.000015039    0.000031112
     27        1          -0.000002927   -0.000069019    0.000038556
     28        8           0.000123281    0.000054896    0.000294982
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000680505 RMS     0.000133778
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 13 12:36:08 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000496952 RMS     0.000150249
 Search for a local minimum.
 Step number   3 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15025D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.37D-04 DEPred=-2.98D-04 R= 1.13D+00
 TightC=F SS=  1.41D+00  RLast= 3.26D-01 DXNew= 8.4853D-01 9.7781D-01
 Trust test= 1.13D+00 RLast= 3.26D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
     Eigenvalues ---   -0.00079  -0.00022   0.00163   0.00257   0.00299
     Eigenvalues ---    0.00337   0.00418   0.01006   0.01318   0.01476
     Eigenvalues ---    0.01913   0.01991   0.02011   0.02732   0.03411
     Eigenvalues ---    0.03638   0.03752   0.03981   0.04367   0.04485
     Eigenvalues ---    0.04601   0.04755   0.04796   0.04884   0.04898
     Eigenvalues ---    0.04991   0.05221   0.05558   0.05740   0.05763
     Eigenvalues ---    0.06017   0.06220   0.07163   0.08561   0.09356
     Eigenvalues ---    0.09784   0.10686   0.12379   0.13346   0.13461
     Eigenvalues ---    0.13751   0.13991   0.15592   0.15997   0.16318
     Eigenvalues ---    0.16981   0.17761   0.18016   0.20095   0.20820
     Eigenvalues ---    0.24555   0.24905   0.26025   0.29269   0.30380
     Eigenvalues ---    0.31190   0.33832   0.33971   0.35940   0.36098
     Eigenvalues ---    0.36214   0.36263   0.36303   0.36457   0.36679
     Eigenvalues ---    0.37096   0.37299   0.47151   0.47536   0.47722
     Eigenvalues ---    0.47811   0.49556   0.51570   0.55263   0.55785
     Eigenvalues ---    0.69508   0.83116   0.89438
 Eigenvalue     1 is  -7.90D-04 should be greater than     0.000000 Eigenvector:
                          D44       D45       D43       D41       D42
   1                    0.32385   0.32079   0.31093   0.29741   0.28460
                          D40       D33       D36       D30       A25
   1                    0.26273   0.24176   0.23123   0.20798   0.18768
 Eigenvalue     2 is  -2.17D-04 should be greater than     0.000000 Eigenvector:
                          D41       D42       D40       D24       D23
   1                   -0.25586  -0.25437  -0.25106  -0.20269  -0.20070
                          D27       D26       D21       D25       D34
   1                   -0.19991  -0.19792  -0.18484  -0.18411   0.18372
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-9.65855538D-04 EMin=-7.89926469D-04
 Quintic linear search produced a step of  0.42023.
 Iteration  1 RMS(Cart)=  0.17774782 RMS(Int)=  0.02713247
 Iteration  2 RMS(Cart)=  0.03916359 RMS(Int)=  0.00324578
 Iteration  3 RMS(Cart)=  0.00193137 RMS(Int)=  0.00305200
 Iteration  4 RMS(Cart)=  0.00001811 RMS(Int)=  0.00305199
 Iteration  5 RMS(Cart)=  0.00000019 RMS(Int)=  0.00305199
 ITry= 1 IFail=0 DXMaxC= 1.09D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85975  -0.00035   0.00000  -0.00598  -0.00133   2.85843
    R2        2.46134  -0.00023   0.00033  -0.00127  -0.00094   2.46039
    R3        2.30454  -0.00006   0.00126  -0.00107   0.00340   2.30794
    R4        2.88755   0.00006   0.00155   0.00030   0.00185   2.88940
    R5        2.78186  -0.00038   0.00051  -0.00457  -0.00339   2.77847
    R6        2.05289  -0.00013   0.00026  -0.00088  -0.00062   2.05226
    R7        2.04940   0.00009   0.00009   0.00103   0.00112   2.05051
    R8        2.05136   0.00017   0.00112   0.00004   0.00116   2.05252
    R9        2.04826   0.00013  -0.00004   0.00076   0.00072   2.04898
   R10        1.91002   0.00013   0.00048   0.00438   0.00486   1.91488
   R11        1.90815   0.00026  -0.00010   0.00032   0.00022   1.90837
   R12        3.92739   0.00009  -0.00344  -0.00352  -0.01099   3.91640
   R13        1.81489   0.00000  -0.00008   0.00033   0.00024   1.81514
   R14        3.79957   0.00008  -0.00203   0.03297   0.02915   3.82872
   R15        4.30352  -0.00002   0.00336  -0.03217  -0.02880   4.27471
   R16        3.84791   0.00022  -0.00034   0.02243   0.02209   3.87000
   R17        2.85912  -0.00015   0.00021   0.00073   0.00094   2.86006
   R18        2.47592  -0.00002   0.00026  -0.00145  -0.00119   2.47473
   R19        2.29184   0.00002   0.00024   0.00107   0.00131   2.29315
   R20        2.87611  -0.00002  -0.00019  -0.00008  -0.00027   2.87585
   R21        2.78332  -0.00015  -0.00018  -0.00052  -0.00070   2.78262
   R22        2.05551   0.00004   0.00006   0.00059   0.00066   2.05617
   R23        2.04709   0.00000   0.00001   0.00002   0.00003   2.04712
   R24        2.05007  -0.00008   0.00007  -0.00003   0.00004   2.05010
   R25        2.05322  -0.00004  -0.00038   0.00065   0.00027   2.05349
   R26        1.90880  -0.00002   0.00025  -0.00051  -0.00026   1.90853
   R27        1.91125   0.00012   0.00024   0.00024   0.00048   1.91173
   R28        1.81941   0.00001   0.00004   0.00016   0.00020   1.81961
    A1        2.09111  -0.00025   0.00299  -0.00041   0.00269   2.09380
    A2        2.12018   0.00009  -0.00233  -0.00556  -0.00819   2.11199
    A3        2.07146   0.00017  -0.00074   0.00596   0.00537   2.07683
    A4        1.92460  -0.00020   0.00095  -0.01029  -0.01031   1.91429
    A5        1.87322  -0.00002  -0.00188  -0.00916  -0.01144   1.86178
    A6        1.89129   0.00010   0.00253   0.01339   0.01678   1.90806
    A7        1.93865   0.00018  -0.00599  -0.00267  -0.00858   1.93007
    A8        1.91055   0.00008   0.00250   0.00210   0.00452   1.91507
    A9        1.92472  -0.00015   0.00208   0.00683   0.00906   1.93378
   A10        1.90345  -0.00004  -0.00138   0.00004  -0.00135   1.90210
   A11        1.93393   0.00009  -0.00013   0.00261   0.00248   1.93641
   A12        1.94426  -0.00015   0.00192  -0.00818  -0.00626   1.93800
   A13        1.90384   0.00000  -0.00064  -0.00093  -0.00157   1.90228
   A14        1.88059   0.00015  -0.00088   0.00702   0.00614   1.88673
   A15        1.89664  -0.00005   0.00106  -0.00033   0.00072   1.89737
   A16        1.92216  -0.00010   0.00319  -0.00900  -0.00461   1.91754
   A17        1.91446  -0.00025  -0.00189  -0.01233  -0.01117   1.90329
   A18        1.94308   0.00012  -0.00252  -0.01001  -0.02296   1.92013
   A19        1.84744   0.00020  -0.00033   0.00940   0.00831   1.85575
   A20        1.89659  -0.00004   0.00352  -0.05102  -0.04591   1.85068
   A21        1.93770   0.00007  -0.00170   0.07330   0.07585   2.01355
   A22        1.99132  -0.00019   0.00132  -0.00227  -0.00094   1.99038
   A23        2.03316  -0.00003  -0.00046  -0.00776  -0.01666   2.01650
   A24        1.39886  -0.00017  -0.00013  -0.01453  -0.01023   1.38863
   A25        2.68730   0.00014   0.01469   0.18026   0.19280   2.88009
   A26        1.67841   0.00024  -0.00075   0.01397   0.00562   1.68403
   A27        1.64742   0.00013  -0.00742  -0.01203   0.00727   1.65469
   A28        1.62644  -0.00032  -0.00293  -0.03222  -0.04712   1.57932
   A29        1.98368   0.00020  -0.00018   0.00325   0.00307   1.98675
   A30        2.15038  -0.00042   0.00002  -0.00385  -0.00384   2.14654
   A31        2.14841   0.00023   0.00012   0.00075   0.00087   2.14928
   A32        1.98217   0.00006   0.00132  -0.00054   0.00077   1.98294
   A33        1.88894  -0.00050   0.00045  -0.00378  -0.00333   1.88561
   A34        1.82981   0.00021  -0.00154   0.00306   0.00152   1.83134
   A35        1.97431   0.00034   0.00017   0.00084   0.00101   1.97533
   A36        1.91187  -0.00013  -0.00061   0.00084   0.00023   1.91210
   A37        1.86791   0.00002   0.00002  -0.00025  -0.00023   1.86768
   A38        1.92876  -0.00002   0.00020   0.00042   0.00061   1.92937
   A39        1.90908   0.00001   0.00010  -0.00059  -0.00048   1.90860
   A40        1.93970   0.00003   0.00011  -0.00031  -0.00020   1.93950
   A41        1.89334   0.00000  -0.00047   0.00038  -0.00009   1.89325
   A42        1.89480   0.00001   0.00042  -0.00024   0.00017   1.89497
   A43        1.89729  -0.00002  -0.00037   0.00036  -0.00002   1.89728
   A44        1.95815  -0.00042  -0.00028  -0.01189  -0.01272   1.94543
   A45        1.89995  -0.00002  -0.00348  -0.00938  -0.01244   1.88750
   A46        1.94035   0.00032   0.00131   0.02472   0.02654   1.96689
   A47        1.90234   0.00025  -0.00029   0.00237   0.00073   1.90308
   A48        1.90984  -0.00002   0.00168  -0.00532  -0.00364   1.90620
   A49        1.84968  -0.00009   0.00109  -0.00018   0.00175   1.85142
   A50        1.92256   0.00002  -0.00001   0.00075   0.00074   1.92330
   A51        3.07727   0.00007  -0.00089  -0.00056  -0.00461   3.07266
   A52        3.31827  -0.00025  -0.02015  -0.04716  -0.06773   3.25054
    D1        1.25537   0.00006   0.02431   0.08176   0.10583   1.36119
    D2       -2.91389   0.00015   0.01639   0.06679   0.08273  -2.83116
    D3       -0.83547   0.00002   0.01918   0.07707   0.09616  -0.73931
    D4       -1.85402  -0.00007   0.02765   0.08217   0.11025  -1.74377
    D5        0.25991   0.00002   0.01973   0.06720   0.08715   0.34706
    D6        2.33833  -0.00012   0.02252   0.07748   0.10059   2.43892
    D7        0.07116   0.00001   0.00712   0.00315   0.01062   0.08178
    D8       -3.10174   0.00014   0.00385   0.00254   0.00604  -3.09570
    D9       -0.04570   0.00001  -0.00538   0.03941   0.03222  -0.01347
   D10        3.12775  -0.00011  -0.00213   0.03993   0.03665  -3.11879
   D11       -3.09553  -0.00007  -0.00362  -0.01663  -0.02057  -3.11610
   D12        1.09176  -0.00010  -0.00186  -0.01712  -0.01930   1.07246
   D13       -1.02202   0.00000  -0.00441  -0.01293  -0.01766  -1.03968
   D14        1.11323  -0.00003   0.00195   0.00310   0.00528   1.11851
   D15       -0.98266  -0.00006   0.00371   0.00260   0.00655  -0.97612
   D16       -3.09645   0.00004   0.00116   0.00680   0.00819  -3.08826
   D17       -1.01637  -0.00002   0.00157  -0.00516  -0.00349  -1.01986
   D18       -3.11227  -0.00005   0.00333  -0.00565  -0.00222  -3.11449
   D19        1.05713   0.00005   0.00078  -0.00146  -0.00058   1.05655
   D20        1.77585  -0.00008  -0.01838  -0.21139  -0.22972   1.54613
   D21       -2.48077  -0.00005  -0.01803  -0.21240  -0.22877  -2.70955
   D22       -0.32908  -0.00004  -0.02330  -0.13458  -0.15590  -0.48499
   D23       -2.40228  -0.00024  -0.02203  -0.23135  -0.25417  -2.65645
   D24       -0.37572  -0.00020  -0.02167  -0.23236  -0.25322  -0.62894
   D25        1.77597  -0.00020  -0.02695  -0.15454  -0.18035   1.59562
   D26       -0.28095  -0.00011  -0.02145  -0.22585  -0.24809  -0.52904
   D27        1.74561  -0.00007  -0.02110  -0.22685  -0.24714   1.49847
   D28       -2.38588  -0.00007  -0.02637  -0.14904  -0.17427  -2.56016
   D29        0.25888   0.00004   0.01759   0.12435   0.13962   0.39850
   D30       -1.13244   0.00017   0.04153   0.28200   0.32704  -0.80540
   D31       -3.05939   0.00028   0.03775   0.17151   0.20735  -2.85204
   D32       -1.86102   0.00011   0.01287   0.17583   0.18690  -1.67413
   D33        3.03084   0.00024   0.03680   0.33348   0.37431  -2.87803
   D34        1.10389   0.00036   0.03302   0.22299   0.25463   1.35852
   D35        2.39724  -0.00014   0.01213   0.15337   0.16304   2.56027
   D36        1.00592  -0.00001   0.03606   0.31102   0.35046   1.35637
   D37       -0.92104   0.00011   0.03228   0.20053   0.23077  -0.69026
   D38       -0.12355  -0.00001  -0.00722  -0.09242  -0.09782  -0.22136
   D39        2.57017   0.00014   0.00948   0.09909   0.10545   2.67562
   D40       -2.35164   0.00003   0.00546   0.14567   0.15302  -2.19862
   D41        1.79244   0.00008   0.01040   0.17497   0.18111   1.97355
   D42       -0.26656   0.00002   0.01363   0.16027   0.17532  -0.09124
   D43       -2.27839   0.00018   0.01705   0.25622   0.26911  -2.00928
   D44        1.89783   0.00015   0.01997   0.26720   0.28431   2.18214
   D45       -0.13332   0.00008   0.01999   0.25889   0.27457   0.14125
   D46        1.28777   0.00006   0.00270   0.06997   0.07643   1.36421
   D47       -0.81919   0.00003   0.00563   0.08095   0.09163  -0.72756
   D48       -2.85035  -0.00004   0.00564   0.07264   0.08189  -2.76846
   D49        0.72229  -0.00011  -0.00439  -0.02394  -0.02834   0.69396
   D50        2.92999  -0.00002  -0.00286  -0.02620  -0.02906   2.90093
   D51       -1.36419  -0.00012  -0.00337  -0.02667  -0.03004  -1.39423
   D52       -2.45862   0.00007  -0.00542  -0.02008  -0.02551  -2.48413
   D53       -0.25093   0.00017  -0.00389  -0.02234  -0.02623  -0.27716
   D54        1.73808   0.00007  -0.00440  -0.02281  -0.02721   1.71087
   D55        3.07988   0.00017  -0.00050   0.00035  -0.00014   3.07974
   D56       -0.02244   0.00000   0.00053  -0.00339  -0.00286  -0.02530
   D57       -1.04466  -0.00018   0.00171  -0.00339  -0.00167  -1.04634
   D58       -3.12798  -0.00017   0.00211  -0.00375  -0.00163  -3.12961
   D59        1.06020  -0.00017   0.00244  -0.00361  -0.00118   1.05903
   D60        3.07655   0.00017  -0.00009   0.00149   0.00140   3.07795
   D61        0.99324   0.00018   0.00031   0.00113   0.00144   0.99468
   D62       -1.10177   0.00018   0.00064   0.00126   0.00190  -1.09987
   D63        0.99444   0.00002   0.00019   0.00068   0.00087   0.99531
   D64       -1.08888   0.00004   0.00059   0.00032   0.00091  -1.08797
   D65        3.09930   0.00004   0.00092   0.00045   0.00137   3.10067
   D66        0.57862   0.00019   0.00021   0.04703   0.04748   0.62610
   D67        2.68420   0.00006  -0.00455   0.02923   0.02444   2.70863
   D68       -1.58357   0.00009  -0.00249   0.02741   0.02493  -1.55864
   D69        2.79087   0.00012   0.00240   0.04400   0.04663   2.83751
   D70       -1.38673   0.00000  -0.00236   0.02620   0.02359  -1.36314
   D71        0.62868   0.00002  -0.00030   0.02438   0.02409   0.65277
   D72       -1.38506   0.00017   0.00176   0.04539   0.04739  -1.33767
   D73        0.72052   0.00004  -0.00300   0.02759   0.02435   0.74487
   D74        2.73593   0.00007  -0.00094   0.02577   0.02484   2.76078
         Item               Value     Threshold  Converged?
 Maximum Force            0.000497     0.000450     NO 
 RMS     Force            0.000150     0.000300     YES
 Maximum Displacement     1.089186     0.001800     NO 
 RMS     Displacement     0.210253     0.001200     NO 
 Predicted change in Energy=-1.343180D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 13 12:36:09 2021, MaxMem=  4294967296 cpu:        10.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.691923   -0.293959   -0.759059
      2          6           0        2.630785   -0.918926    0.617051
      3          6           0        3.424614   -0.064925    1.606182
      4          1           0        3.394891   -0.536650    2.582911
      5          1           0        3.003319    0.933253    1.682755
      6          1           0        4.462482    0.017858    1.303485
      7          7           0        1.211119   -0.964731    0.996846
      8          1           0        3.051559   -1.919286    0.576448
      9          1           0        0.794855   -1.828767    0.669794
     10          1           0        1.139649   -0.978624    2.004083
     11          8           0        3.759560   -0.435428   -1.490703
     12          1           0        4.425594   -1.009512   -1.104128
     13          8           0        1.766228    0.378394   -1.186411
     14         29           0        0.175006    0.562672    0.054164
     15         17           0       -0.495789    2.550428   -0.791924
     16          6           0       -2.255681   -0.938410   -0.525296
     17          6           0       -2.677932    0.086623    0.505054
     18          6           0       -3.816641   -0.381516    1.399571
     19          1           0       -4.694776   -0.611234    0.808276
     20          1           0       -4.070637    0.406672    2.100416
     21          1           0       -3.534951   -1.268821    1.960080
     22          7           0       -1.480555    0.496439    1.257782
     23          1           0       -3.000738    0.949471   -0.073912
     24          1           0       -1.630390    1.420138    1.637694
     25          1           0       -1.360767   -0.117493    2.052870
     26          8           0       -3.255718   -1.589781   -1.064383
     27          1           0       -2.933881   -2.186012   -1.748560
     28          8           0       -1.099262   -1.111319   -0.849845
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512614   0.000000
     3  C    2.486696   1.529007   0.000000
     4  H    3.423716   2.143502   1.085084   0.000000
     5  H    2.750541   2.169119   1.086146   1.767548   0.000000
     6  H    2.736091   2.168841   1.084273   1.756178   1.763789
     7  N    2.392889   1.470304   2.465867   2.732712   2.699036
     8  H    2.134152   1.086010   2.153643   2.460783   3.059939
     9  H    2.827742   2.049691   3.302059   3.477035   3.678608
    10  H    3.242418   2.037377   2.492837   2.369916   2.689199
    11  O    1.301985   2.439371   3.136903   4.091157   3.537800
    12  H    1.907015   2.488374   3.039734   3.857487   3.682923
    13  O    1.221310   2.383899   3.278010   4.206856   3.173386
    14  Cu   2.780291   2.922811   3.655487   4.239190   3.284660
    15  Cl   4.272368   4.878227   5.287773   6.004745   4.580726
    16  C    4.994872   5.018256   6.129595   6.461527   6.002974
    17  C    5.529753   5.404271   6.202944   6.448654   5.863478
    18  C    6.857752   6.516936   7.251117   7.309621   6.951307
    19  H    7.557812   7.334513   8.176772   8.282367   7.900051
    20  H    7.375615   6.990468   7.526318   7.540343   7.105813
    21  H    6.864258   6.320004   7.071786   6.996192   6.904709
    22  N    4.701271   4.395101   4.949464   5.156861   4.525100
    23  H    5.867021   5.973474   6.718398   7.083173   6.255785
    24  H    5.231151   4.966945   5.268726   5.475026   4.659436
    25  H    4.935826   4.316985   4.806471   4.803428   4.504031
    26  O    6.094818   6.158586   7.354178   7.657835   7.286152
    27  H    6.017362   6.177955   7.495583   7.844450   7.533531
    28  O    3.879356   4.012736   5.252853   5.684318   5.236937
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.410406   0.000000
     8  H    2.504359   2.115450   0.000000
     9  H    4.154886   1.013310   2.260447   0.000000
    10  H    3.539072   1.009865   2.564837   1.619244   0.000000
    11  O    2.916685   3.600363   2.641252   3.924107   4.401423
    12  H    2.617909   3.840436   2.353719   4.123136   4.523203
    13  O    3.687730   2.622736   3.168451   3.043128   3.523258
    14  Cu   4.498897   2.072472   3.835029   2.546016   2.666142
    15  Cl   5.948874   4.297625   5.868089   4.793718   4.790253
    16  C    7.027987   3.786333   5.508426   3.395106   4.234105
    17  C    7.185244   4.058562   6.070901   3.969397   4.237424
    18  C    8.289307   5.077470   7.086215   4.888048   5.028597
    19  H    9.192190   5.919469   7.859417   5.624732   5.967029
    20  H    8.579067   5.567366   7.645798   5.542281   5.392161
    21  H    8.126844   4.852368   6.761631   4.552537   4.683806
    22  N    5.962450   3.073795   5.180733   3.306025   3.098103
    23  H    7.646226   4.748730   6.729267   4.762167   5.017810
    24  H    6.261084   3.764633   5.847960   4.168217   3.682583
    25  H    5.872829   2.906475   4.989479   3.080270   2.644996
    26  O    8.231762   4.959031   6.525537   4.412667   5.395205
    27  H    8.299289   5.119552   6.426686   4.458647   5.668665
    28  O    6.069997   2.961354   4.462783   2.532136   3.629770
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960529   0.000000
    13  O    2.174459   3.000881   0.000000
    14  Cu   4.028876   4.677703   2.026073   0.000000
    15  Cl   5.245152   6.081995   3.160708   2.262080   0.000000
    16  C    6.112947   6.706679   4.283317   2.915007   3.916670
    17  C    6.759947   7.365532   4.764110   2.927317   3.537547
    18  C    8.108971   8.636975   6.199451   4.316811   4.942368
    19  H    8.763104   9.327222   6.833938   5.065720   5.494382
    20  H    8.655475   9.190246   6.698733   4.715609   5.073545
    21  H    8.112480   8.533867   6.380926   4.555290   5.603276
    22  N    5.990104   6.536750   4.065663   2.047917   3.064299
    23  H    7.044634   7.749153   4.928260   3.201776   3.058329
    24  H    6.502426   7.077834   4.538481   2.549955   2.909969
    25  H    6.235041   6.651639   4.529563   2.610756   3.994852
    26  O    7.122387   7.703301   5.395234   4.201675   4.983249
    27  H    6.923379   7.480730   5.383606   4.524407   5.412329
    28  O    4.947290   5.531642   3.247084   2.289812   3.711594
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513476   0.000000
    18  C    2.540047   1.521832   0.000000
    19  H    2.799043   2.155599   1.083291   0.000000
    20  H    3.463766   2.141784   1.084868   1.759349   0.000000
    21  H    2.814747   2.165366   1.086660   1.761893   1.764633
    22  N    2.416399   1.472502   2.499642   3.429316   2.725182
    23  H    2.079171   1.088078   2.146713   2.466540   2.483348
    24  H    3.260716   2.039236   2.842949   3.768935   2.682542
    25  H    2.849863   2.042626   2.554962   3.592828   2.760508
    26  O    1.309569   2.367973   2.801000   2.556421   3.829604
    27  H    1.874257   3.210787   3.734461   3.481104   4.777954
    28  O    1.213480   2.400628   3.602309   3.990886   4.453920
                   21         22         23         24         25
    21  H    0.000000
    22  N    2.798198   0.000000
    23  H    3.056686   2.071136   0.000000
    24  H    3.310859   1.009952   2.242538   0.000000
    25  H    2.461959   1.011645   2.889830   1.615356   0.000000
    26  O    3.054237   3.591095   2.737489   4.359188   3.933921
    27  H    3.867368   4.283199   3.555301   5.115675   4.604816
    28  O    3.721971   2.678126   2.909388   3.588624   3.079258
                   26         27         28
    26  O    0.000000
    27  H    0.962897   0.000000
    28  O    2.219291   2.308350   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.96D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.696528   -0.230014   -0.715054
      2          6           0        2.564201   -1.202656    0.435797
      3          6           0        3.322029   -0.668152    1.651471
      4          1           0        3.241415   -1.385921    2.461234
      5          1           0        2.910031    0.281962    1.978971
      6          1           0        4.373709   -0.531865    1.425540
      7          7           0        1.128059   -1.314910    0.730223
      8          1           0        2.973991   -2.164598    0.142268
      9          1           0        0.716677   -2.047625    0.163927
     10          1           0        1.010001   -1.599346    1.691984
     11          8           0        3.794969   -0.194074   -1.413123
     12          1           0        4.435294   -0.867503   -1.170033
     13          8           0        1.799938    0.555370   -0.981319
     14         29           0        0.155546    0.435576    0.196219
     15         17           0       -0.450830    2.593973   -0.104840
     16          6           0       -2.264188   -0.792581   -0.868574
     17          6           0       -2.720837   -0.074936    0.383251
     18          6           0       -3.905331   -0.739885    1.069392
     19          1           0       -4.758008   -0.779332    0.402380
     20          1           0       -4.181637   -0.165023    1.946960
     21          1           0       -3.660816   -1.752448    1.378843
     22          7           0       -1.554506    0.086294    1.267523
     23          1           0       -3.005871    0.920096    0.047721
     24          1           0       -1.710278    0.875941    1.877602
     25          1           0       -1.479154   -0.722778    1.870142
     26          8           0       -3.246256   -1.248949   -1.604945
     27          1           0       -2.900580   -1.645262   -2.411552
     28          8           0       -1.096247   -0.899329   -1.180110
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8166968      0.3257426      0.3003674
 Leave Link  202 at Tue Jul 13 12:36:09 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1574.7195111389 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2160
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.77D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     150
 GePol: Fraction of low-weight points (<1% of avg)   =       6.94%
 GePol: Cavity surface area                          =    292.263 Ang**2
 GePol: Cavity volume                                =    304.135 Ang**3
 Leave Link  301 at Tue Jul 13 12:36:09 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.37D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.64D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 13 12:36:10 2021, MaxMem=  4294967296 cpu:        15.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 13 12:36:10 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6816.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.994318    0.105264    0.015319    0.004010 Ang=  12.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05772540445    
 Leave Link  401 at Tue Jul 13 12:36:15 2021, MaxMem=  4294967296 cpu:        65.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13996800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2157.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.30D-15 for   1781    327.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   1358.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.52D-13 for   1699   1680.
 E= -2747.49903785010    
 DIIS: error= 4.81D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49903785010     IErMin= 1 ErrMin= 4.81D-02
 ErrMax= 4.81D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D+00 BMatP= 1.93D+00
 IDIUse=3 WtCom= 5.19D-01 WtEn= 4.81D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.50D-02 MaxDP=9.44D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.65D-02    CP:  1.44D+00
 E= -2745.05915278019     Delta-E=        2.439885069915 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.43D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.49903785010     IErMin= 1 ErrMin= 4.81D-02
 ErrMax= 7.43D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D+01 BMatP= 1.93D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.913D+00 0.870D-01
 Coeff:      0.913D+00 0.870D-01
 Gap=    -0.030 Goal=   None    Shift=    0.000
 Gap=     0.532 Goal=   None    Shift=    0.000
 RMSDP=1.21D-01 MaxDP=1.61D+01 DE= 2.44D+00 OVMax= 6.50D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.00D-02    CP:  1.17D+00 -1.56D-01
 E= -2747.52088518564     Delta-E=       -2.461732405454 Rises=F Damp=F
 DIIS: error= 1.59D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.52088518564     IErMin= 3 ErrMin= 1.59D-02
 ErrMax= 1.59D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.64D-01 BMatP= 1.93D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.592D-01 0.132D+00 0.809D+00
 Coeff:      0.592D-01 0.132D+00 0.809D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.55D-02 MaxDP=2.05D+00 DE=-2.46D+00 OVMax= 4.02D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.17D-03    CP:  1.05D+00 -4.21D-02  5.58D-01
 E= -2747.58721332489     Delta-E=       -0.066328139246 Rises=F Damp=F
 DIIS: error= 1.53D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58721332489     IErMin= 4 ErrMin= 1.53D-03
 ErrMax= 1.53D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.14D-03 BMatP= 6.64D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-03 0.145D-01 0.556D-01 0.929D+00
 Coeff:      0.485D-03 0.145D-01 0.556D-01 0.929D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.77D-03 MaxDP=5.40D-01 DE=-6.63D-02 OVMax= 3.02D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.10D-03    CP:  1.01D+00 -1.43D-02  4.43D-01  1.19D+00
 E= -2747.59003573253     Delta-E=       -0.002822407638 Rises=F Damp=F
 DIIS: error= 6.70D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59003573253     IErMin= 5 ErrMin= 6.70D-04
 ErrMax= 6.70D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.19D-03 BMatP= 9.14D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-02-0.611D-03 0.817D-02 0.324D+00 0.670D+00
 Coeff:     -0.115D-02-0.611D-03 0.817D-02 0.324D+00 0.670D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.46D-03 MaxDP=1.66D-01 DE=-2.82D-03 OVMax= 6.67D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.73D-04    CP:  1.02D+00 -2.29D-02  4.75D-01  1.14D+00  7.95D-01
 E= -2747.59080227858     Delta-E=       -0.000766546051 Rises=F Damp=F
 DIIS: error= 4.44D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59080227858     IErMin= 6 ErrMin= 4.44D-04
 ErrMax= 4.44D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.60D-04 BMatP= 3.19D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.538D-03-0.115D-02 0.212D-01-0.761D-02 0.151D+00 0.837D+00
 Coeff:     -0.538D-03-0.115D-02 0.212D-01-0.761D-02 0.151D+00 0.837D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.95D-04 MaxDP=1.43D-01 DE=-7.67D-04 OVMax= 4.46D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.50D-04    CP:  1.03D+00 -3.08D-02  5.06D-01  1.10D+00  7.48D-01
                    CP:  1.26D+00
 E= -2747.59098223894     Delta-E=       -0.000179960361 Rises=F Damp=F
 DIIS: error= 1.56D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59098223894     IErMin= 7 ErrMin= 1.56D-04
 ErrMax= 1.56D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-04 BMatP= 7.60D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.870D-04-0.540D-03 0.974D-02-0.601D-01-0.776D-01 0.247D+00
 Coeff-Com:  0.882D+00
 Coeff:     -0.870D-04-0.540D-03 0.974D-02-0.601D-01-0.776D-01 0.247D+00
 Coeff:      0.882D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.90D-04 MaxDP=8.06D-02 DE=-1.80D-04 OVMax= 4.57D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.56D-05    CP:  1.03D+00 -3.40D-02  5.20D-01  1.08D+00  7.38D-01
                    CP:  1.41D+00  1.56D+00
 E= -2747.59104790674     Delta-E=       -0.000065667798 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59104790674     IErMin= 8 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-05 BMatP= 1.15D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.589D-04 0.173D-04-0.137D-02-0.880D-02-0.489D-01-0.153D+00
 Coeff-Com:  0.315D+00 0.897D+00
 Coeff:      0.589D-04 0.173D-04-0.137D-02-0.880D-02-0.489D-01-0.153D+00
 Coeff:      0.315D+00 0.897D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=2.72D-02 DE=-6.57D-05 OVMax= 4.29D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.15D-05    CP:  1.03D+00 -3.51D-02  5.25D-01  1.07D+00  7.36D-01
                    CP:  1.45D+00  1.89D+00  1.43D+00
 E= -2747.59107853188     Delta-E=       -0.000030625140 Rises=F Damp=F
 DIIS: error= 9.93D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59107853188     IErMin= 9 ErrMin= 9.93D-05
 ErrMax= 9.93D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-05 BMatP= 3.07D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-04 0.871D-04-0.135D-02 0.620D-02-0.226D-02-0.956D-01
 Coeff-Com: -0.518D-01 0.291D+00 0.853D+00
 Coeff:      0.351D-04 0.871D-04-0.135D-02 0.620D-02-0.226D-02-0.956D-01
 Coeff:     -0.518D-01 0.291D+00 0.853D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.05D-04 MaxDP=1.94D-02 DE=-3.06D-05 OVMax= 3.38D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.89D-05    CP:  1.03D+00 -3.56D-02  5.28D-01  1.07D+00  7.32D-01
                    CP:  1.46D+00  2.04D+00  1.68D+00  1.43D+00
 E= -2747.59109518823     Delta-E=       -0.000016656357 Rises=F Damp=F
 DIIS: error= 8.13D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59109518823     IErMin=10 ErrMin= 8.13D-05
 ErrMax= 8.13D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.39D-06 BMatP= 1.23D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-04-0.499D-05 0.723D-03 0.497D-02 0.279D-01 0.724D-01
 Coeff-Com: -0.216D+00-0.497D+00 0.253D+00 0.135D+01
 Coeff:     -0.219D-04-0.499D-05 0.723D-03 0.497D-02 0.279D-01 0.724D-01
 Coeff:     -0.216D+00-0.497D+00 0.253D+00 0.135D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=2.63D-02 DE=-1.67D-05 OVMax= 5.63D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.83D-05    CP:  1.03D+00 -3.63D-02  5.33D-01  1.07D+00  7.31D-01
                    CP:  1.45D+00  2.25D+00  2.07D+00  2.01D+00  1.99D+00
 E= -2747.59111726090     Delta-E=       -0.000022072667 Rises=F Damp=F
 DIIS: error= 5.97D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59111726090     IErMin=11 ErrMin= 5.97D-05
 ErrMax= 5.97D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.36D-06 BMatP= 7.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-04-0.444D-04 0.303D-03-0.390D-02 0.376D-02 0.912D-01
 Coeff-Com:  0.257D-01-0.298D+00-0.604D+00 0.126D+00 0.166D+01
 Coeff:     -0.330D-04-0.444D-04 0.303D-03-0.390D-02 0.376D-02 0.912D-01
 Coeff:      0.257D-01-0.298D+00-0.604D+00 0.126D+00 0.166D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.33D-05 MaxDP=1.60D-02 DE=-2.21D-05 OVMax= 7.05D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.63D-05    CP:  1.03D+00 -3.68D-02  5.35D-01  1.07D+00  7.30D-01
                    CP:  1.44D+00  2.37D+00  2.19D+00  2.49D+00  3.00D+00
                    CP:  2.33D+00
 E= -2747.59113648532     Delta-E=       -0.000019224420 Rises=F Damp=F
 DIIS: error= 3.11D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59113648532     IErMin=12 ErrMin= 3.11D-05
 ErrMax= 3.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-06 BMatP= 4.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.947D-06 0.428D-05-0.113D-02-0.412D-02-0.184D-01-0.153D-01
 Coeff-Com:  0.156D+00 0.230D+00-0.321D+00-0.873D+00 0.422D+00 0.142D+01
 Coeff:     -0.947D-06 0.428D-05-0.113D-02-0.412D-02-0.184D-01-0.153D-01
 Coeff:      0.156D+00 0.230D+00-0.321D+00-0.873D+00 0.422D+00 0.142D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=1.57D-02 DE=-1.92D-05 OVMax= 6.03D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.46D-05    CP:  1.04D+00 -3.74D-02  5.37D-01  1.07D+00  7.26D-01
                    CP:  1.45D+00  2.42D+00  2.08D+00  2.56D+00  3.00D+00
                    CP:  3.00D+00  2.41D+00
 E= -2747.59114459632     Delta-E=       -0.000008111000 Rises=F Damp=F
 DIIS: error= 9.72D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59114459632     IErMin=13 ErrMin= 9.72D-06
 ErrMax= 9.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-07 BMatP= 1.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.759D-05 0.114D-04-0.665D-03-0.675D-03-0.784D-02-0.251D-01
 Coeff-Com:  0.538D-01 0.155D+00 0.180D-01-0.364D+00-0.236D+00 0.543D+00
 Coeff-Com:  0.865D+00
 Coeff:      0.759D-05 0.114D-04-0.665D-03-0.675D-03-0.784D-02-0.251D-01
 Coeff:      0.538D-01 0.155D+00 0.180D-01-0.364D+00-0.236D+00 0.543D+00
 Coeff:      0.865D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.69D-05 MaxDP=5.80D-03 DE=-8.11D-06 OVMax= 1.77D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.01D-06    CP:  1.04D+00 -3.77D-02  5.37D-01  1.07D+00  7.24D-01
                    CP:  1.46D+00  2.43D+00  2.00D+00  2.49D+00  3.00D+00
                    CP:  3.00D+00  2.95D+00  1.50D+00
 E= -2747.59114536393     Delta-E=       -0.000000767614 Rises=F Damp=F
 DIIS: error= 4.03D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59114536393     IErMin=14 ErrMin= 4.03D-06
 ErrMax= 4.03D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.00D-08 BMatP= 3.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.368D-05 0.766D-06 0.262D-04 0.539D-03 0.180D-02-0.211D-02
 Coeff-Com: -0.193D-01-0.120D-01 0.663D-01 0.894D-01-0.141D+00-0.150D+00
 Coeff-Com:  0.238D+00 0.928D+00
 Coeff:      0.368D-05 0.766D-06 0.262D-04 0.539D-03 0.180D-02-0.211D-02
 Coeff:     -0.193D-01-0.120D-01 0.663D-01 0.894D-01-0.141D+00-0.150D+00
 Coeff:      0.238D+00 0.928D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.18D-05 MaxDP=1.67D-03 DE=-7.68D-07 OVMax= 4.23D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.40D-06    CP:  1.04D+00 -3.78D-02  5.37D-01  1.07D+00  7.25D-01
                    CP:  1.46D+00  2.43D+00  1.95D+00  2.46D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.63D+00  1.36D+00
 E= -2747.59114545344     Delta-E=       -0.000000089506 Rises=F Damp=F
 DIIS: error= 4.45D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59114545344     IErMin=14 ErrMin= 4.03D-06
 ErrMax= 4.45D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-08 BMatP= 7.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-07-0.224D-05 0.161D-03 0.370D-03 0.235D-02 0.408D-02
 Coeff-Com: -0.198D-01-0.378D-01 0.256D-01 0.118D+00-0.104D-01-0.189D+00
 Coeff-Com: -0.903D-01 0.438D+00 0.758D+00
 Coeff:     -0.165D-07-0.224D-05 0.161D-03 0.370D-03 0.235D-02 0.408D-02
 Coeff:     -0.198D-01-0.378D-01 0.256D-01 0.118D+00-0.104D-01-0.189D+00
 Coeff:     -0.903D-01 0.438D+00 0.758D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.30D-06 MaxDP=8.17D-04 DE=-8.95D-08 OVMax= 1.16D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  1.04D+00 -3.78D-02  5.37D-01  1.07D+00  7.24D-01
                    CP:  1.47D+00  2.42D+00  1.93D+00  2.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.67D+00  1.44D+00  1.53D+00
 E= -2747.59114548437     Delta-E=       -0.000000030934 Rises=F Damp=F
 DIIS: error= 3.84D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59114548437     IErMin=16 ErrMin= 3.84D-06
 ErrMax= 3.84D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-08 BMatP= 2.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.750D-06 0.514D-06 0.660D-04-0.967D-04 0.153D-03 0.203D-02
 Coeff-Com: -0.681D-03-0.882D-02-0.105D-01 0.929D-02 0.338D-01-0.679D-02
 Coeff-Com: -0.797D-01-0.139D+00 0.144D+00 0.106D+01
 Coeff:     -0.750D-06 0.514D-06 0.660D-04-0.967D-04 0.153D-03 0.203D-02
 Coeff:     -0.681D-03-0.882D-02-0.105D-01 0.929D-02 0.338D-01-0.679D-02
 Coeff:     -0.797D-01-0.139D+00 0.144D+00 0.106D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.60D-06 MaxDP=6.03D-04 DE=-3.09D-08 OVMax= 7.18D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  1.04D+00 -3.78D-02  5.37D-01  1.07D+00  7.24D-01
                    CP:  1.47D+00  2.42D+00  1.92D+00  2.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.68D+00  1.42D+00  1.83D+00
                    CP:  1.77D+00
 E= -2747.59114550805     Delta-E=       -0.000000023677 Rises=F Damp=F
 DIIS: error= 3.41D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59114550805     IErMin=17 ErrMin= 3.41D-06
 ErrMax= 3.41D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.37D-09 BMatP= 1.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-06-0.127D-06-0.914D-04-0.174D-03-0.120D-02-0.189D-02
 Coeff-Com:  0.108D-01 0.189D-01-0.153D-01-0.613D-01 0.113D-01 0.972D-01
 Coeff-Com:  0.318D-01-0.264D+00-0.385D+00 0.275D+00 0.128D+01
 Coeff:     -0.358D-06-0.127D-06-0.914D-04-0.174D-03-0.120D-02-0.189D-02
 Coeff:      0.108D-01 0.189D-01-0.153D-01-0.613D-01 0.113D-01 0.972D-01
 Coeff:      0.318D-01-0.264D+00-0.385D+00 0.275D+00 0.128D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.19D-06 MaxDP=5.83D-04 DE=-2.37D-08 OVMax= 9.85D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.38D-07    CP:  1.04D+00 -3.78D-02  5.37D-01  1.07D+00  7.24D-01
                    CP:  1.47D+00  2.42D+00  1.91D+00  2.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.69D+00  1.37D+00  2.12D+00
                    CP:  2.67D+00  2.09D+00
 E= -2747.59114553362     Delta-E=       -0.000000025569 Rises=F Damp=F
 DIIS: error= 2.79D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59114553362     IErMin=18 ErrMin= 2.79D-06
 ErrMax= 2.79D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.96D-09 BMatP= 8.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.537D-06 0.113D-05-0.781D-04 0.711D-04-0.317D-03-0.203D-02
 Coeff-Com:  0.283D-02 0.110D-01 0.524D-02-0.197D-01-0.256D-01 0.242D-01
 Coeff-Com:  0.778D-01 0.633D-01-0.213D+00-0.912D+00 0.206D+00 0.178D+01
 Coeff:      0.537D-06 0.113D-05-0.781D-04 0.711D-04-0.317D-03-0.203D-02
 Coeff:      0.283D-02 0.110D-01 0.524D-02-0.197D-01-0.256D-01 0.242D-01
 Coeff:      0.778D-01 0.633D-01-0.213D+00-0.912D+00 0.206D+00 0.178D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.95D-06 MaxDP=8.47D-04 DE=-2.56D-08 OVMax= 1.69D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  1.04D+00 -3.78D-02  5.37D-01  1.07D+00  7.23D-01
                    CP:  1.48D+00  2.42D+00  1.89D+00  2.42D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.70D+00  1.27D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00  2.55D+00
 E= -2747.59114556189     Delta-E=       -0.000000028274 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.59114556189     IErMin=19 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-09 BMatP= 4.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-06-0.667D-06 0.654D-04 0.576D-04 0.736D-03 0.146D-02
 Coeff-Com: -0.700D-02-0.136D-01 0.725D-02 0.400D-01-0.179D-03-0.610D-01
 Coeff-Com: -0.327D-01 0.139D+00 0.278D+00 0.207D-01-0.832D+00-0.314D+00
 Coeff-Com:  0.177D+01
 Coeff:      0.327D-06-0.667D-06 0.654D-04 0.576D-04 0.736D-03 0.146D-02
 Coeff:     -0.700D-02-0.136D-01 0.725D-02 0.400D-01-0.179D-03-0.610D-01
 Coeff:     -0.327D-01 0.139D+00 0.278D+00 0.207D-01-0.832D+00-0.314D+00
 Coeff:      0.177D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.23D-06 MaxDP=7.57D-04 DE=-2.83D-08 OVMax= 1.39D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.21D-07    CP:  1.04D+00 -3.79D-02  5.37D-01  1.07D+00  7.23D-01
                    CP:  1.48D+00  2.42D+00  1.87D+00  2.42D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.72D+00  1.18D+00  2.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00
 E= -2747.59114557381     Delta-E=       -0.000000011914 Rises=F Damp=F
 DIIS: error= 6.80D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59114557381     IErMin=20 ErrMin= 6.80D-07
 ErrMax= 6.80D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.75D-10 BMatP= 1.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.748D-07-0.561D-06 0.436D-04-0.104D-04 0.291D-03 0.115D-02
 Coeff-Com: -0.270D-02-0.737D-02 0.145D-04 0.169D-01 0.838D-02-0.229D-01
 Coeff-Com: -0.344D-01 0.968D-02 0.137D+00 0.344D+00-0.289D+00-0.724D+00
 Coeff-Com:  0.495D+00 0.107D+01
 Coeff:     -0.748D-07-0.561D-06 0.436D-04-0.104D-04 0.291D-03 0.115D-02
 Coeff:     -0.270D-02-0.737D-02 0.145D-04 0.169D-01 0.838D-02-0.229D-01
 Coeff:     -0.344D-01 0.968D-02 0.137D+00 0.344D+00-0.289D+00-0.724D+00
 Coeff:      0.495D+00 0.107D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=2.59D-04 DE=-1.19D-08 OVMax= 5.72D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59114557586     Delta-E=       -0.000000002056 Rises=F Damp=F
 DIIS: error= 2.78D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59114557586     IErMin=20 ErrMin= 2.78D-07
 ErrMax= 2.78D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-10 BMatP= 5.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.820D-07-0.524D-05-0.274D-04-0.149D-03-0.307D-04 0.141D-02
 Coeff-Com:  0.187D-02-0.236D-02-0.718D-02 0.264D-02 0.123D-01-0.671D-03
 Coeff-Com: -0.434D-01-0.468D-01 0.113D+00 0.180D+00-0.153D+00-0.403D+00
 Coeff-Com:  0.338D+00 0.101D+01
 Coeff:     -0.820D-07-0.524D-05-0.274D-04-0.149D-03-0.307D-04 0.141D-02
 Coeff:      0.187D-02-0.236D-02-0.718D-02 0.264D-02 0.123D-01-0.671D-03
 Coeff:     -0.434D-01-0.468D-01 0.113D+00 0.180D+00-0.153D+00-0.403D+00
 Coeff:      0.338D+00 0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.73D-07 MaxDP=1.28D-04 DE=-2.06D-09 OVMax= 2.27D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.65D-07    CP:  1.00D+00
 E= -2747.59114557648     Delta-E=       -0.000000000621 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59114557648     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.38D-11 BMatP= 1.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-04 0.260D-05-0.762D-04-0.252D-03 0.810D-03 0.193D-02
 Coeff-Com: -0.354D-03-0.478D-02-0.148D-02 0.679D-02 0.759D-02-0.976D-02
 Coeff-Com: -0.407D-01-0.656D-01 0.115D+00 0.152D+00-0.229D+00-0.214D+00
 Coeff-Com:  0.258D+00 0.102D+01
 Coeff:     -0.114D-04 0.260D-05-0.762D-04-0.252D-03 0.810D-03 0.193D-02
 Coeff:     -0.354D-03-0.478D-02-0.148D-02 0.679D-02 0.759D-02-0.976D-02
 Coeff:     -0.407D-01-0.656D-01 0.115D+00 0.152D+00-0.229D+00-0.214D+00
 Coeff:      0.258D+00 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.45D-07 MaxDP=8.52D-05 DE=-6.21D-10 OVMax= 9.03D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.63D-07    CP:  1.00D+00  1.48D+00
 E= -2747.59114557645     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 7.17D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59114557648     IErMin=20 ErrMin= 7.17D-08
 ErrMax= 7.17D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.70D-12 BMatP= 4.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.414D-05 0.240D-04-0.149D-05-0.235D-03-0.290D-03 0.382D-03
 Coeff-Com:  0.116D-02-0.450D-03-0.215D-02 0.473D-03 0.905D-02 0.696D-02
 Coeff-Com: -0.315D-01-0.331D-01 0.524D-01 0.761D-01-0.104D+00-0.229D+00
 Coeff-Com:  0.735D-01 0.118D+01
 Coeff:      0.414D-05 0.240D-04-0.149D-05-0.235D-03-0.290D-03 0.382D-03
 Coeff:      0.116D-02-0.450D-03-0.215D-02 0.473D-03 0.905D-02 0.696D-02
 Coeff:     -0.315D-01-0.331D-01 0.524D-01 0.761D-01-0.104D+00-0.229D+00
 Coeff:      0.735D-01 0.118D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.94D-05 DE= 3.64D-11 OVMax= 4.36D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.72D-08    CP:  1.00D+00  1.57D+00  1.19D+00
 E= -2747.59114557648     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 5.52D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59114557648     IErMin=20 ErrMin= 5.52D-08
 ErrMax= 5.52D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.86D-12 BMatP= 9.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-05-0.199D-05-0.595D-04-0.937D-04 0.674D-04 0.249D-03
 Coeff-Com:  0.727D-05-0.391D-03-0.289D-03 0.191D-02 0.338D-02 0.178D-02
 Coeff-Com: -0.164D-01-0.742D-02 0.399D-01 0.122D-01-0.796D-01-0.157D+00
 Coeff-Com:  0.215D+00 0.986D+00
 Coeff:      0.251D-05-0.199D-05-0.595D-04-0.937D-04 0.674D-04 0.249D-03
 Coeff:      0.727D-05-0.391D-03-0.289D-03 0.191D-02 0.338D-02 0.178D-02
 Coeff:     -0.164D-01-0.742D-02 0.399D-01 0.122D-01-0.796D-01-0.157D+00
 Coeff:      0.215D+00 0.986D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.99D-08 MaxDP=7.11D-06 DE=-3.09D-11 OVMax= 2.10D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.82D-08    CP:  1.00D+00  1.54D+00  1.08D+00  1.48D+00
 E= -2747.59114557651     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 4.87D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59114557651     IErMin=20 ErrMin= 4.87D-08
 ErrMax= 4.87D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-12 BMatP= 2.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.368D-06 0.103D-04 0.147D-04-0.322D-05-0.101D-03 0.159D-04
 Coeff-Com:  0.229D-03-0.383D-04-0.110D-02-0.990D-03 0.467D-02 0.547D-02
 Coeff-Com: -0.956D-02-0.121D-01 0.214D-01 0.404D-01-0.243D-01-0.243D+00
 Coeff-Com:  0.645D-01 0.116D+01
 Coeff:      0.368D-06 0.103D-04 0.147D-04-0.322D-05-0.101D-03 0.159D-04
 Coeff:      0.229D-03-0.383D-04-0.110D-02-0.990D-03 0.467D-02 0.547D-02
 Coeff:     -0.956D-02-0.121D-01 0.214D-01 0.404D-01-0.243D-01-0.243D+00
 Coeff:      0.645D-01 0.116D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.83D-08 MaxDP=4.50D-06 DE=-3.00D-11 OVMax= 1.72D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.00D+00  1.51D+00  1.11D+00  1.43D+00  1.37D+00
 E= -2747.59114557647     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 4.14D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59114557651     IErMin=20 ErrMin= 4.14D-08
 ErrMax= 4.14D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.92D-13 BMatP= 1.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D-04 0.568D-04-0.174D-04-0.140D-03-0.204D-04 0.178D-03
 Coeff-Com:  0.137D-03-0.944D-03-0.163D-02-0.720D-03 0.877D-02 0.250D-02
 Coeff-Com: -0.210D-01-0.392D-02 0.432D-01 0.775D-01-0.127D+00-0.497D+00
 Coeff-Com:  0.557D-01 0.146D+01
 Coeff:      0.322D-04 0.568D-04-0.174D-04-0.140D-03-0.204D-04 0.178D-03
 Coeff:      0.137D-03-0.944D-03-0.163D-02-0.720D-03 0.877D-02 0.250D-02
 Coeff:     -0.210D-01-0.392D-02 0.432D-01 0.775D-01-0.127D+00-0.497D+00
 Coeff:      0.557D-01 0.146D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.07D-08 MaxDP=6.37D-06 DE= 3.82D-11 OVMax= 2.29D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.00D+00  1.47D+00  1.06D+00  1.53D+00  1.76D+00
                    CP:  1.46D+00
 E= -2747.59114557651     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 3.20D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59114557651     IErMin=20 ErrMin= 3.20D-08
 ErrMax= 3.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.11D-13 BMatP= 9.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-05-0.139D-04 0.537D-04-0.589D-05-0.154D-03 0.112D-03
 Coeff-Com:  0.910D-03 0.298D-03-0.584D-02-0.242D-02 0.117D-01 0.603D-02
 Coeff-Com: -0.244D-01-0.285D-01 0.485D-01 0.211D+00-0.199D+00-0.115D+01
 Coeff-Com:  0.390D+00 0.174D+01
 Coeff:     -0.150D-05-0.139D-04 0.537D-04-0.589D-05-0.154D-03 0.112D-03
 Coeff:      0.910D-03 0.298D-03-0.584D-02-0.242D-02 0.117D-01 0.603D-02
 Coeff:     -0.244D-01-0.285D-01 0.485D-01 0.211D+00-0.199D+00-0.115D+01
 Coeff:      0.390D+00 0.174D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.41D-08 MaxDP=8.38D-06 DE=-3.64D-11 OVMax= 3.47D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.71D-09    CP:  1.00D+00  1.42D+00  1.00D+00  1.77D+00  2.23D+00
                    CP:  1.67D+00  2.59D+00
 E= -2747.59114557648     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.64D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59114557651     IErMin=20 ErrMin= 1.64D-08
 ErrMax= 1.64D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-13 BMatP= 6.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-04-0.242D-04 0.101D-04 0.576D-04 0.848D-04 0.333D-03
 Coeff-Com: -0.455D-04-0.118D-02-0.269D-02 0.231D-02 0.781D-02-0.345D-02
 Coeff-Com: -0.204D-01-0.246D-01 0.781D-01 0.209D+00-0.134D+00-0.729D+00
 Coeff-Com:  0.129D+00 0.149D+01
 Coeff:     -0.219D-04-0.242D-04 0.101D-04 0.576D-04 0.848D-04 0.333D-03
 Coeff:     -0.455D-04-0.118D-02-0.269D-02 0.231D-02 0.781D-02-0.345D-02
 Coeff:     -0.204D-01-0.246D-01 0.781D-01 0.209D+00-0.134D+00-0.729D+00
 Coeff:      0.129D+00 0.149D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.06D-08 MaxDP=3.13D-06 DE= 2.46D-11 OVMax= 2.62D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  9.57D-09    CP:  1.00D+00  1.40D+00  1.01D+00  1.96D+00  2.38D+00
                    CP:  1.63D+00  3.00D+00  1.89D+00
 E= -2747.59114557643     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 4.77D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.59114557651     IErMin=20 ErrMin= 4.77D-09
 ErrMax= 4.77D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-14 BMatP= 1.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.377D-04 0.113D-04 0.974D-04-0.232D-04-0.353D-03-0.294D-03
 Coeff-Com:  0.205D-02 0.694D-03-0.358D-02-0.144D-02 0.783D-02 0.631D-02
 Coeff-Com: -0.213D-01-0.489D-01 0.114D+00 0.286D+00-0.294D+00-0.459D+00
 Coeff-Com:  0.409D+00 0.100D+01
 Coeff:     -0.377D-04 0.113D-04 0.974D-04-0.232D-04-0.353D-03-0.294D-03
 Coeff:      0.205D-02 0.694D-03-0.358D-02-0.144D-02 0.783D-02 0.631D-02
 Coeff:     -0.213D-01-0.489D-01 0.114D+00 0.286D+00-0.294D+00-0.459D+00
 Coeff:      0.409D+00 0.100D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=1.35D-06 DE= 5.18D-11 OVMax= 8.10D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.85D-09    CP:  1.00D+00  1.39D+00  1.01D+00  2.06D+00  2.39D+00
                    CP:  1.48D+00  3.00D+00  2.36D+00  1.39D+00
 E= -2747.59114557647     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 1.01D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.59114557651     IErMin=20 ErrMin= 1.01D-09
 ErrMax= 1.01D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.45D-15 BMatP= 3.62D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.835D-05-0.613D-05-0.295D-04-0.847D-04-0.196D-04 0.437D-03
 Coeff-Com:  0.485D-03-0.759D-03-0.147D-02 0.171D-02 0.396D-02 0.178D-04
 Coeff-Com: -0.205D-01-0.887D-02 0.777D-01 0.458D-01-0.133D+00-0.988D-01
 Coeff-Com:  0.262D+00 0.871D+00
 Coeff:      0.835D-05-0.613D-05-0.295D-04-0.847D-04-0.196D-04 0.437D-03
 Coeff:      0.485D-03-0.759D-03-0.147D-02 0.171D-02 0.396D-02 0.178D-04
 Coeff:     -0.205D-01-0.887D-02 0.777D-01 0.458D-01-0.133D+00-0.988D-01
 Coeff:      0.262D+00 0.871D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.80D-09 MaxDP=2.35D-07 DE=-3.64D-11 OVMax= 1.28D-07

 Error on total polarization charges =  0.01414
 SCF Done:  E(UBHandHLYP) =  -2747.59114558     A.U. after   30 cycles
            NFock= 30  Conv=0.18D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739176371669D+03 PE=-9.656716371474D+03 EE= 2.595229343090D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 13 12:40:45 2021, MaxMem=  4294967296 cpu:      4281.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12340485D+03


 **** Warning!!: The largest beta MO coefficient is  0.11692783D+03

 Leave Link  801 at Tue Jul 13 12:40:45 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 13 12:40:47 2021, MaxMem=  4294967296 cpu:        25.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 13 12:40:47 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 13 12:45:15 2021, MaxMem=  4294967296 cpu:      4244.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.70D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 4.57D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.41D-01 1.55D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.69D-03 5.90D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-05 5.80D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-07 3.82D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-09 4.36D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.56D-11 4.08D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-13 2.44D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.04D-15 4.40D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 13 13:02:44 2021, MaxMem=  4294967296 cpu:     16761.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Tue Jul 13 13:02:54 2021, MaxMem=  4294967296 cpu:       163.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 13 13:02:55 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 13 13:06:34 2021, MaxMem=  4294967296 cpu:      3503.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.23314977D+00-5.62511957D+00 2.57627322D+00
 Polarizability= 1.75773295D+02-7.42096126D+00 1.50502669D+02
                -2.96278040D+00-1.77134772D+00 1.41022710D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000790219    0.000157993   -0.000472123
      2        6          -0.000593302    0.001186439    0.000405880
      3        6           0.000309177   -0.000511111   -0.000319180
      4        1           0.000285183    0.000163020   -0.000259926
      5        1           0.000458948   -0.000365918    0.000196862
      6        1          -0.000034644    0.000058198    0.000524378
      7        7           0.003932535   -0.000427556   -0.000118676
      8        1           0.000544968   -0.000203835   -0.000362906
      9        1          -0.000723118    0.002247162    0.000637455
     10        1          -0.001024257    0.000320752   -0.000123631
     11        8          -0.000751042    0.000520784   -0.000203325
     12        1          -0.000159638   -0.000251604    0.000173698
     13        8           0.001499992   -0.000376447    0.001580836
     14       29          -0.002306029   -0.001538581    0.001503928
     15       17           0.001331313    0.000462174   -0.001416873
     16        6           0.000107688   -0.000205294   -0.000216869
     17        6          -0.000128635   -0.000191975    0.000067556
     18        6          -0.000042635   -0.000003009    0.000059830
     19        1          -0.000016274   -0.000013088    0.000010782
     20        1          -0.000070634   -0.000082996   -0.000027538
     21        1          -0.000143347    0.000214050   -0.000022157
     22        7          -0.000123516   -0.001076162    0.000606693
     23        1          -0.000034609   -0.000086547   -0.000032416
     24        1           0.000057601   -0.000029550   -0.000155672
     25        1           0.001068010    0.000225889   -0.000145033
     26        8          -0.000120445   -0.000055072   -0.000090365
     27        1           0.000029465   -0.000002572    0.000101093
     28        8          -0.002562534   -0.000135143   -0.001902302
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003932535 RMS     0.000848496
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 13 13:06:34 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.008361640 RMS     0.001353113
 Search for a local minimum.
 Step number   4 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13531D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  7.93D-04 DEPred=-1.34D-03 R=-5.91D-01
 Trust test=-5.91D-01 RLast= 1.24D+00 DXMaxT set to 4.24D-01
 ITU= -1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.65168.
 Iteration  1 RMS(Cart)=  0.13979919 RMS(Int)=  0.00935952
 Iteration  2 RMS(Cart)=  0.01408989 RMS(Int)=  0.00068505
 Iteration  3 RMS(Cart)=  0.00009056 RMS(Int)=  0.00068137
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00068137
 ITry= 1 IFail=0 DXMaxC= 7.18D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85843  -0.00013   0.00086   0.00000  -0.00013   2.85830
    R2        2.46039  -0.00076   0.00061   0.00000   0.00061   2.46101
    R3        2.30794  -0.00147  -0.00222   0.00000  -0.00289   2.30505
    R4        2.88940   0.00025  -0.00121   0.00000  -0.00121   2.88820
    R5        2.77847   0.00031   0.00221   0.00000   0.00202   2.78049
    R6        2.05226   0.00041   0.00041   0.00000   0.00041   2.05267
    R7        2.05051  -0.00030  -0.00073   0.00000  -0.00073   2.04979
    R8        2.05252  -0.00051  -0.00076   0.00000  -0.00076   2.05176
    R9        2.04898  -0.00018  -0.00047   0.00000  -0.00047   2.04851
   R10        1.91488  -0.00182  -0.00317   0.00000  -0.00317   1.91171
   R11        1.90837  -0.00006  -0.00014   0.00000  -0.00014   1.90823
   R12        3.91640   0.00008   0.00716   0.00000   0.00804   3.92444
   R13        1.81514   0.00011  -0.00016   0.00000  -0.00016   1.81498
   R14        3.82872  -0.00047  -0.01900   0.00000  -0.01861   3.81011
   R15        4.27471   0.00054   0.01877   0.00000   0.01877   4.29348
   R16        3.87000   0.00059  -0.01439   0.00000  -0.01439   3.85561
   R17        2.86006   0.00100  -0.00061   0.00000  -0.00061   2.85944
   R18        2.47473   0.00009   0.00078   0.00000   0.00078   2.47550
   R19        2.29315  -0.00191  -0.00085   0.00000  -0.00085   2.29229
   R20        2.87585   0.00017   0.00017   0.00000   0.00017   2.87602
   R21        2.78262   0.00365   0.00045   0.00000   0.00045   2.78308
   R22        2.05617  -0.00004  -0.00043   0.00000  -0.00043   2.05574
   R23        2.04712   0.00001  -0.00002   0.00000  -0.00002   2.04710
   R24        2.05010  -0.00007  -0.00002   0.00000  -0.00002   2.05008
   R25        2.05349  -0.00023  -0.00017   0.00000  -0.00017   2.05332
   R26        1.90853  -0.00010   0.00017   0.00000   0.00017   1.90870
   R27        1.91173  -0.00012  -0.00032   0.00000  -0.00032   1.91142
   R28        1.81961  -0.00006  -0.00013   0.00000  -0.00013   1.81948
    A1        2.09380   0.00026  -0.00175   0.00000  -0.00178   2.09202
    A2        2.11199   0.00031   0.00534   0.00000   0.00540   2.11739
    A3        2.07683  -0.00057  -0.00350   0.00000  -0.00353   2.07330
    A4        1.91429   0.00037   0.00672   0.00000   0.00695   1.92124
    A5        1.86178  -0.00087   0.00745   0.00000   0.00751   1.86930
    A6        1.90806   0.00016  -0.01093   0.00000  -0.01113   1.89693
    A7        1.93007   0.00091   0.00559   0.00000   0.00559   1.93566
    A8        1.91507  -0.00079  -0.00295   0.00000  -0.00294   1.91213
    A9        1.93378   0.00023  -0.00590   0.00000  -0.00593   1.92785
   A10        1.90210   0.00003   0.00088   0.00000   0.00088   1.90298
   A11        1.93641   0.00045  -0.00161   0.00000  -0.00161   1.93480
   A12        1.93800   0.00051   0.00408   0.00000   0.00408   1.94208
   A13        1.90228  -0.00021   0.00102   0.00000   0.00102   1.90330
   A14        1.88673  -0.00043  -0.00400   0.00000  -0.00400   1.88273
   A15        1.89737  -0.00038  -0.00047   0.00000  -0.00047   1.89690
   A16        1.91754   0.00059   0.00301   0.00000   0.00268   1.92023
   A17        1.90329   0.00039   0.00728   0.00000   0.00667   1.90996
   A18        1.92013   0.00072   0.01496   0.00000   0.01726   1.93738
   A19        1.85575   0.00007  -0.00542   0.00000  -0.00525   1.85050
   A20        1.85068  -0.00150   0.02992   0.00000   0.02961   1.88029
   A21        2.01355  -0.00030  -0.04943   0.00000  -0.05039   1.96316
   A22        1.99038  -0.00049   0.00061   0.00000   0.00061   1.99099
   A23        2.01650   0.00082   0.01086   0.00000   0.01268   2.02918
   A24        1.38863  -0.00060   0.00667   0.00000   0.00571   1.39434
   A25        2.88009  -0.00208  -0.12564   0.00000  -0.12551   2.75458
   A26        1.68403  -0.00060  -0.00366   0.00000  -0.00203   1.68200
   A27        1.65469  -0.00048  -0.00474   0.00000  -0.01069   1.64400
   A28        1.57932   0.00174   0.03071   0.00000   0.03347   1.61279
   A29        1.98675  -0.00156  -0.00200   0.00000  -0.00200   1.98475
   A30        2.14654   0.00312   0.00250   0.00000   0.00250   2.14904
   A31        2.14928  -0.00158  -0.00057   0.00000  -0.00057   2.14872
   A32        1.98294  -0.00217  -0.00050   0.00000  -0.00050   1.98244
   A33        1.88561   0.00610   0.00217   0.00000   0.00217   1.88778
   A34        1.83134  -0.00145  -0.00099   0.00000  -0.00099   1.83034
   A35        1.97533  -0.00312  -0.00066   0.00000  -0.00066   1.97467
   A36        1.91210   0.00132  -0.00015   0.00000  -0.00015   1.91195
   A37        1.86768  -0.00047   0.00015   0.00000   0.00015   1.86783
   A38        1.92937  -0.00003  -0.00040   0.00000  -0.00040   1.92897
   A39        1.90860   0.00010   0.00032   0.00000   0.00032   1.90892
   A40        1.93950   0.00015   0.00013   0.00000   0.00013   1.93963
   A41        1.89325  -0.00006   0.00006   0.00000   0.00006   1.89331
   A42        1.89497  -0.00005  -0.00011   0.00000  -0.00011   1.89486
   A43        1.89728  -0.00011   0.00001   0.00000   0.00001   1.89729
   A44        1.94543   0.00836   0.00829   0.00000   0.00841   1.95384
   A45        1.88750  -0.00185   0.00811   0.00000   0.00803   1.89553
   A46        1.96689  -0.00367  -0.01729   0.00000  -0.01741   1.94948
   A47        1.90308  -0.00376  -0.00048   0.00000  -0.00019   1.90288
   A48        1.90620  -0.00095   0.00237   0.00000   0.00235   1.90855
   A49        1.85142   0.00141  -0.00114   0.00000  -0.00131   1.85012
   A50        1.92330  -0.00009  -0.00048   0.00000  -0.00048   1.92281
   A51        3.07266  -0.00120   0.00300   0.00000   0.00369   3.07635
   A52        3.25054  -0.00026   0.04414   0.00000   0.04421   3.29475
    D1        1.36119  -0.00066  -0.06896   0.00000  -0.06892   1.29227
    D2       -2.83116   0.00012  -0.05391   0.00000  -0.05382  -2.88498
    D3       -0.73931  -0.00002  -0.06267   0.00000  -0.06266  -0.80197
    D4       -1.74377  -0.00054  -0.07185   0.00000  -0.07194  -1.81571
    D5        0.34706   0.00023  -0.05680   0.00000  -0.05683   0.29023
    D6        2.43892   0.00009  -0.06555   0.00000  -0.06568   2.37323
    D7        0.08178   0.00020  -0.00692   0.00000  -0.00699   0.07479
    D8       -3.09570   0.00010  -0.00394   0.00000  -0.00387  -3.09957
    D9       -0.01347  -0.00114  -0.02100   0.00000  -0.02065  -0.03412
   D10       -3.11879  -0.00105  -0.02388   0.00000  -0.02367   3.14073
   D11       -3.11610   0.00000   0.01341   0.00000   0.01347  -3.10263
   D12        1.07246  -0.00004   0.01258   0.00000   0.01265   1.08511
   D13       -1.03968  -0.00021   0.01151   0.00000   0.01158  -1.02810
   D14        1.11851   0.00030  -0.00344   0.00000  -0.00348   1.11502
   D15       -0.97612   0.00026  -0.00427   0.00000  -0.00431  -0.98043
   D16       -3.08826   0.00009  -0.00534   0.00000  -0.00538  -3.09364
   D17       -1.01986  -0.00006   0.00227   0.00000   0.00225  -1.01761
   D18       -3.11449  -0.00010   0.00145   0.00000   0.00143  -3.11306
   D19        1.05655  -0.00027   0.00038   0.00000   0.00035   1.05691
   D20        1.54613  -0.00043   0.14971   0.00000   0.14965   1.69578
   D21       -2.70955   0.00021   0.14909   0.00000   0.14868  -2.56087
   D22       -0.48499   0.00062   0.10160   0.00000   0.10116  -0.38383
   D23       -2.65645  -0.00001   0.16564   0.00000   0.16579  -2.49066
   D24       -0.62894   0.00063   0.16502   0.00000   0.16482  -0.46412
   D25        1.59562   0.00105   0.11753   0.00000   0.11730   1.71292
   D26       -0.52904  -0.00023   0.16168   0.00000   0.16183  -0.36721
   D27        1.49847   0.00041   0.16106   0.00000   0.16086   1.65933
   D28       -2.56016   0.00082   0.11357   0.00000   0.11334  -2.44681
   D29        0.39850  -0.00080  -0.09099   0.00000  -0.09050   0.30800
   D30       -0.80540   0.00026  -0.21313   0.00000  -0.21436  -1.01976
   D31       -2.85204  -0.00054  -0.13513   0.00000  -0.13471  -2.98674
   D32       -1.67413  -0.00102  -0.12180   0.00000  -0.12129  -1.79542
   D33       -2.87803   0.00004  -0.24393   0.00000  -0.24515  -3.12318
   D34        1.35852  -0.00076  -0.16594   0.00000  -0.16550   1.19302
   D35        2.56027   0.00008  -0.10625   0.00000  -0.10560   2.45468
   D36        1.35637   0.00114  -0.22839   0.00000  -0.22946   1.12691
   D37       -0.69026   0.00034  -0.15039   0.00000  -0.14981  -0.84007
   D38       -0.22136   0.00108   0.06375   0.00000   0.06340  -0.15797
   D39        2.67562  -0.00075  -0.06872   0.00000  -0.06811   2.60751
   D40       -2.19862  -0.00104  -0.09972   0.00000  -0.10021  -2.29883
   D41        1.97355  -0.00125  -0.11803   0.00000  -0.11720   1.85634
   D42       -0.09124   0.00087  -0.11425   0.00000  -0.11457  -0.20581
   D43       -2.00928  -0.00292  -0.17538   0.00000  -0.17455  -2.18383
   D44        2.18214  -0.00214  -0.18528   0.00000  -0.18473   1.99741
   D45        0.14125  -0.00057  -0.17893   0.00000  -0.17809  -0.03684
   D46        1.36421  -0.00118  -0.04981   0.00000  -0.05048   1.31372
   D47       -0.72756  -0.00040  -0.05972   0.00000  -0.06066  -0.78822
   D48       -2.76846   0.00117  -0.05337   0.00000  -0.05402  -2.82247
   D49        0.69396  -0.00002   0.01847   0.00000   0.01847   0.71242
   D50        2.90093  -0.00091   0.01894   0.00000   0.01894   2.91986
   D51       -1.39423   0.00052   0.01958   0.00000   0.01958  -1.37466
   D52       -2.48413  -0.00074   0.01662   0.00000   0.01662  -2.46750
   D53       -0.27716  -0.00163   0.01709   0.00000   0.01709  -0.26006
   D54        1.71087  -0.00020   0.01773   0.00000   0.01773   1.72860
   D55        3.07974  -0.00026   0.00009   0.00000   0.00009   3.07983
   D56       -0.02530   0.00035   0.00186   0.00000   0.00186  -0.02344
   D57       -1.04634   0.00210   0.00109   0.00000   0.00109  -1.04525
   D58       -3.12961   0.00213   0.00107   0.00000   0.00107  -3.12855
   D59        1.05903   0.00211   0.00077   0.00000   0.00077   1.05979
   D60        3.07795  -0.00190  -0.00091   0.00000  -0.00091   3.07704
   D61        0.99468  -0.00187  -0.00094   0.00000  -0.00094   0.99374
   D62       -1.09987  -0.00189  -0.00124   0.00000  -0.00124  -1.10111
   D63        0.99531  -0.00019  -0.00057   0.00000  -0.00057   0.99474
   D64       -1.08797  -0.00015  -0.00059   0.00000  -0.00059  -1.08856
   D65        3.10067  -0.00017  -0.00089   0.00000  -0.00089   3.09978
   D66        0.62610   0.00016  -0.03094   0.00000  -0.03099   0.59510
   D67        2.70863   0.00059  -0.01592   0.00000  -0.01587   2.69276
   D68       -1.55864  -0.00032  -0.01625   0.00000  -0.01625  -1.57489
   D69        2.83751  -0.00021  -0.03039   0.00000  -0.03045   2.80706
   D70       -1.36314   0.00023  -0.01538   0.00000  -0.01532  -1.37846
   D71        0.65277  -0.00068  -0.01570   0.00000  -0.01570   0.63707
   D72       -1.33767  -0.00079  -0.03088   0.00000  -0.03094  -1.36861
   D73        0.74487  -0.00036  -0.01587   0.00000  -0.01581   0.72906
   D74        2.76078  -0.00127  -0.01619   0.00000  -0.01619   2.74459
         Item               Value     Threshold  Converged?
 Maximum Force            0.008362     0.000450     NO 
 RMS     Force            0.001353     0.000300     NO 
 Maximum Displacement     0.718265     0.001800     NO 
 RMS     Displacement     0.138030     0.001200     NO 
 Predicted change in Energy=-5.368542D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 13 13:06:34 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.657687   -0.364124   -0.738401
      2          6           0        2.665488   -0.894296    0.678164
      3          6           0        3.565881   -0.027516    1.557878
      4          1           0        3.590421   -0.445045    2.558698
      5          1           0        3.192834    0.990909    1.607801
      6          1           0        4.582053   -0.007039    1.180934
      7          7           0        1.275282   -0.864093    1.159157
      8          1           0        3.041044   -1.913463    0.666244
      9          1           0        0.851096   -1.775974    1.049884
     10          1           0        1.266754   -0.669594    2.150002
     11          8           0        3.695832   -0.543987   -1.503851
     12          1           0        4.388272   -1.077523   -1.105954
     13          8           0        1.707533    0.263855   -1.175115
     14         29           0        0.141303    0.495241    0.073300
     15         17           0       -0.471442    2.501677   -0.798940
     16          6           0       -2.331910   -0.874454   -0.617290
     17          6           0       -2.726012    0.072698    0.495014
     18          6           0       -3.859725   -0.449092    1.366037
     19          1           0       -4.747899   -0.621481    0.770283
     20          1           0       -4.094695    0.285457    2.129016
     21          1           0       -3.583208   -1.380537    1.852432
     22          7           0       -1.514686    0.409307    1.262055
     23          1           0       -3.044738    0.981080   -0.011618
     24          1           0       -1.642878    1.309580    1.701670
     25          1           0       -1.399815   -0.255291    2.015848
     26          8           0       -3.351245   -1.450951   -1.204363
     27          1           0       -3.047182   -1.997404   -1.936462
     28          8           0       -1.182183   -1.051385   -0.961180
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512548   0.000000
     3  C    2.492191   1.528369   0.000000
     4  H    3.427448   2.143300   1.084700   0.000000
     5  H    2.761731   2.167099   1.085746   1.767553   0.000000
     6  H    2.741267   2.170996   1.084026   1.753116   1.762966
     7  N    2.400363   1.471374   2.470968   2.737551   2.705424
     8  H    2.126133   1.086225   2.151107   2.457529   3.056951
     9  H    2.907757   2.051232   3.268825   3.398793   3.667513
    10  H    3.220385   2.042855   2.459443   2.369997   2.600199
    11  O    1.302309   2.438342   3.107702   4.065120   3.505894
    12  H    1.907605   2.486892   2.979068   3.803455   3.615515
    13  O    1.219782   2.386134   3.317771   4.241364   3.237182
    14  Cu   2.780207   2.944178   3.768949   4.354050   3.451408
    15  Cl   4.243575   4.853329   5.315203   6.037851   4.636997
    16  C    5.017089   5.162614   6.342917   6.733892   6.241266
    17  C    5.540427   5.480593   6.381820   6.665146   6.092137
    18  C    6.849272   6.576457   7.440036   7.545007   7.202127
    19  H    7.562080   7.418977   8.372098   8.529779   8.145948
    20  H    7.364692   7.014048   7.688210   7.731705   7.340123
    21  H    6.833321   6.376641   7.281957   7.268763   7.183199
    22  N    4.691344   4.417484   5.107884   5.336039   4.755895
    23  H    5.903849   6.049753   6.868832   7.257113   6.444371
    24  H    5.220162   4.946378   5.379560   5.585752   4.847109
    25  H    4.905206   4.327172   4.991968   5.023261   4.776184
    26  O    6.124180   6.328891   7.583058   7.959850   7.529669
    27  H    6.053799   6.378692   7.734563   8.165418   7.773648
    28  O    3.907244   4.185295   5.471568   5.961118   5.469131
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.416102   0.000000
     8  H    2.504809   2.112358   0.000000
     9  H    4.131144   1.011633   2.227545   0.000000
    10  H    3.516999   1.009790   2.626186   1.614654   0.000000
    11  O    2.877807   3.612913   2.648305   4.016450   4.389400
    12  H    2.532458   3.855774   2.377920   4.200843   4.528966
    13  O    3.726556   2.628295   3.147947   3.137676   3.481668
    14  Cu   4.604281   2.076724   3.816011   2.572147   2.633661
    15  Cl   5.979246   4.267740   5.829047   4.844126   4.666320
    16  C    7.196451   4.020908   5.621000   3.704556   4.544255
    17  C    7.340617   4.162813   6.101892   4.064624   4.385449
    18  C    8.455371   5.155901   7.089055   4.904325   5.190761
    19  H    9.359176   6.040595   7.896054   5.723616   6.171060
    20  H    8.733291   5.576625   7.608793   5.465791   5.445888
    21  H    8.307160   4.934802   6.750687   4.523661   4.910817
    22  N    6.111477   3.068559   5.148293   3.227599   3.112697
    23  H    7.782449   4.841275   6.773080   4.889341   5.097675
    24  H    6.383919   3.678972   5.779208   4.020619   3.547406
    25  H    6.044953   2.874143   4.928711   2.883082   2.701894
    26  O    8.409028   5.228325   6.676410   4.779848   5.760920
    27  H    8.478499   5.436078   6.621754   4.915676   6.088703
    28  O    6.237445   3.251159   4.607313   2.950191   3.977751
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960445   0.000000
    13  O    2.171177   2.998406   0.000000
    14  Cu   4.025180   4.679847   2.016223   0.000000
    15  Cl   5.209525   6.043323   3.145996   2.272013   0.000000
    16  C    6.101547   6.740985   4.233676   2.910286   3.859093
    17  C    6.753950   7.382353   4.741539   2.928802   3.557715
    18  C    8.082802   8.633372   6.161177   4.309427   4.987446
    19  H    8.744957   9.337979   6.800073   5.063314   5.523102
    20  H    8.635856   9.180603   6.677095   4.713137   5.158732
    21  H    8.059086   8.508135   6.313637   4.533855   5.637769
    22  N    5.975659   6.531695   4.042728   2.040300   3.116741
    23  H    7.070210   7.790061   4.944918   3.223990   3.090945
    24  H    6.497146   7.067941   4.538137   2.549125   3.007725
    25  H    6.199777   6.627493   4.484124   2.590721   4.047935
    26  O    7.111510   7.749146   5.341597   4.197378   4.907229
    27  H    6.911426   7.538030   5.319798   4.518724   5.307553
    28  O    4.934265   5.572397   3.182150   2.283378   3.627082
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513153   0.000000
    18  C    2.539436   1.521924   0.000000
    19  H    2.797563   2.155385   1.083279   0.000000
    20  H    3.463380   2.142084   1.084855   1.759366   0.000000
    21  H    2.814497   2.165470   1.086568   1.761736   1.764554
    22  N    2.418230   1.472742   2.499374   3.428999   2.724593
    23  H    2.077972   1.087851   2.146516   2.465832   2.483670
    24  H    3.259194   2.039381   2.849559   3.773279   2.691256
    25  H    2.861045   2.044337   2.551660   3.590988   2.750926
    26  O    1.309980   2.366496   2.805214   2.556929   3.831350
    27  H    1.874259   3.209446   3.736843   3.480240   4.778792
    28  O    1.213028   2.401556   3.598322   3.987118   4.451874
                   21         22         23         24         25
    21  H    0.000000
    22  N    2.798369   0.000000
    23  H    3.056446   2.071287   0.000000
    24  H    3.320292   1.010043   2.237963   0.000000
    25  H    2.461725   1.011478   2.888772   1.614500   0.000000
    26  O    3.066392   3.593985   2.726052   4.357072   3.950625
    27  H    3.876025   4.286177   3.546321   5.113142   4.622719
    28  O    3.713445   2.680849   2.915766   3.588477   3.089307
                   26         27         28
    26  O    0.000000
    27  H    0.962827   0.000000
    28  O    2.218924   2.307455   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.53D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.665355   -0.171017   -0.786691
      2          6           0        2.639771   -1.188493    0.332187
      3          6           0        3.527496   -0.722368    1.485696
      4          1           0        3.528147   -1.481390    2.260589
      5          1           0        3.160548    0.210217    1.903403
      6          1           0        4.551469   -0.578089    1.160464
      7          7           0        1.240025   -1.318955    0.766503
      8          1           0        3.008426   -2.135888   -0.050465
      9          1           0        0.811918   -2.119271    0.319713
     10          1           0        1.212064   -1.505434    1.758530
     11          8           0        3.718056   -0.069113   -1.546590
     12          1           0        4.398286   -0.721902   -1.363263
     13          8           0        1.728943    0.587528   -0.975397
     14         29           0        0.138514    0.361980    0.243134
     15         17           0       -0.441890    2.557285    0.166895
     16          6           0       -2.329099   -0.618933   -0.947857
     17          6           0       -2.739874   -0.145978    0.429535
     18          6           0       -3.895194   -0.937260    1.025655
     19          1           0       -4.771850   -0.863935    0.393523
     20          1           0       -4.141021   -0.534538    2.002535
     21          1           0       -3.635399   -1.986467    1.136567
     22          7           0       -1.542600   -0.134871    1.287078
     23          1           0       -3.041604    0.889911    0.290565
     24          1           0       -1.673745    0.540084    2.026960
     25          1           0       -1.448171   -1.033069    1.742502
     26          8           0       -3.339866   -0.922247   -1.724002
     27          1           0       -3.024306   -1.162715   -2.601288
     28          8           0       -1.173665   -0.672130   -1.313343
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8297272      0.3161891      0.2992612
 Leave Link  202 at Tue Jul 13 13:06:34 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1570.1582106448 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2177
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.14D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     128
 GePol: Fraction of low-weight points (<1% of avg)   =       5.88%
 GePol: Cavity surface area                          =    295.356 Ang**2
 GePol: Cavity volume                                =    305.591 Ang**3
 Leave Link  301 at Tue Jul 13 13:06:35 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.29D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.46D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 13 13:06:35 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 13 13:06:35 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6816.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998665    0.051372    0.005027    0.001800 Ang=   5.92 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998486   -0.053996   -0.010318   -0.001980 Ang=  -6.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.48D-01
 Max alpha theta=  5.290 degrees.
 Max  beta theta=  6.398 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Tue Jul 13 13:06:38 2021, MaxMem=  4294967296 cpu:        41.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14217987.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2151.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.36D-15 for   1456    740.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.55D-15 for   2133.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.32D-10 for   1638   1631.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.78D-15 for    794.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.49D-15 for   1935     29.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    148.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.58D-16 for   2164    929.
 E= -2747.59171559410    
 DIIS: error= 4.44D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59171559410     IErMin= 1 ErrMin= 4.44D-03
 ErrMax= 4.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-02 BMatP= 1.60D-02
 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.994 Goal=   None    Shift=    0.000
 Gap=   226.349 Goal=   None    Shift=    0.000
 GapD=  102.994 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.52D-03 MaxDP=4.43D-01              OVMax= 7.54D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.09D-03    CP:  1.02D+00
 E= -2747.59213163927     Delta-E=       -0.000416045170 Rises=F Damp=F
 DIIS: error= 1.54D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59213163927     IErMin= 2 ErrMin= 1.54D-04
 ErrMax= 1.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 1.60D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03
 Coeff-Com:  0.729D-02 0.993D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.728D-02 0.993D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.56D-04 MaxDP=4.45D-02 DE=-4.16D-04 OVMax= 2.10D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.45D-04    CP:  1.02D+00  1.04D+00
 E= -2747.59212581517     Delta-E=        0.000005824099 Rises=F Damp=F
 DIIS: error= 2.60D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.59213163927     IErMin= 2 ErrMin= 1.54D-04
 ErrMax= 2.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 1.26D-04
 IDIUse=3 WtCom= 3.83D-01 WtEn= 6.17D-01
 Coeff-Com: -0.256D-02 0.589D+00 0.414D+00
 Coeff-En:   0.000D+00 0.562D+00 0.438D+00
 Coeff:     -0.978D-03 0.572D+00 0.429D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.80D-04 MaxDP=3.42D-02 DE= 5.82D-06 OVMax= 1.18D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.26D-05    CP:  1.02D+00  1.05D+00  4.20D-01
 E= -2747.59215341022     Delta-E=       -0.000027595052 Rises=F Damp=F
 DIIS: error= 3.93D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59215341022     IErMin= 4 ErrMin= 3.93D-05
 ErrMax= 3.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-06 BMatP= 1.26D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-02 0.185D+00 0.184D+00 0.632D+00
 Coeff:     -0.139D-02 0.185D+00 0.184D+00 0.632D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.81D-05 MaxDP=4.34D-03 DE=-2.76D-05 OVMax= 1.77D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.30D-05    CP:  1.02D+00  1.05D+00  4.99D-01  8.16D-01
 E= -2747.59215396420     Delta-E=       -0.000000553978 Rises=F Damp=F
 DIIS: error= 9.10D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59215396420     IErMin= 5 ErrMin= 9.10D-06
 ErrMax= 9.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-07 BMatP= 4.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.426D-05-0.525D-01-0.140D-01 0.280D+00 0.786D+00
 Coeff:      0.426D-05-0.525D-01-0.140D-01 0.280D+00 0.786D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.18D-05 MaxDP=1.96D-03 DE=-5.54D-07 OVMax= 1.20D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.20D-06    CP:  1.02D+00  1.06D+00  4.86D-01  9.45D-01  8.36D-01
 E= -2747.59215414478     Delta-E=       -0.000000180580 Rises=F Damp=F
 DIIS: error= 7.67D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59215414478     IErMin= 6 ErrMin= 7.67D-06
 ErrMax= 7.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 6.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.585D-04-0.259D-01-0.131D-01 0.725D-01 0.270D+00 0.697D+00
 Coeff:      0.585D-04-0.259D-01-0.131D-01 0.725D-01 0.270D+00 0.697D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.73D-06 MaxDP=5.96D-04 DE=-1.81D-07 OVMax= 7.62D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.80D-06    CP:  1.02D+00  1.06D+00  4.86D-01  9.67D-01  8.86D-01
                    CP:  1.28D+00
 E= -2747.59215419253     Delta-E=       -0.000000047757 Rises=F Damp=F
 DIIS: error= 6.96D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59215419253     IErMin= 7 ErrMin= 6.96D-06
 ErrMax= 6.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 5.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-04 0.720D-02-0.684D-03-0.559D-01-0.148D+00 0.236D+00
 Coeff-Com:  0.961D+00
 Coeff:      0.163D-04 0.720D-02-0.684D-03-0.559D-01-0.148D+00 0.236D+00
 Coeff:      0.961D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.78D-06 MaxDP=8.33D-04 DE=-4.78D-08 OVMax= 1.15D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.57D-06    CP:  1.02D+00  1.06D+00  4.80D-01  9.76D-01  9.40D-01
                    CP:  1.80D+00  1.80D+00
 E= -2747.59215425128     Delta-E=       -0.000000058744 Rises=F Damp=F
 DIIS: error= 6.16D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59215425128     IErMin= 8 ErrMin= 6.16D-06
 ErrMax= 6.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 3.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-04 0.198D-01 0.898D-02-0.603D-01-0.224D+00-0.450D+00
 Coeff-Com:  0.203D+00 0.150D+01
 Coeff:     -0.384D-04 0.198D-01 0.898D-02-0.603D-01-0.224D+00-0.450D+00
 Coeff:      0.203D+00 0.150D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.84D-06 MaxDP=1.32D-03 DE=-5.87D-08 OVMax= 2.08D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.18D-06    CP:  1.02D+00  1.06D+00  4.70D-01  9.84D-01  1.05D+00
                    CP:  2.61D+00  3.00D+00  2.83D+00
 E= -2747.59215433655     Delta-E=       -0.000000085271 Rises=F Damp=F
 DIIS: error= 4.59D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59215433655     IErMin= 9 ErrMin= 4.59D-06
 ErrMax= 4.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 2.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.312D-04-0.436D-03 0.464D-02 0.327D-01 0.715D-01-0.442D+00
 Coeff-Com: -0.876D+00 0.522D+00 0.169D+01
 Coeff:     -0.312D-04-0.436D-03 0.464D-02 0.327D-01 0.715D-01-0.442D+00
 Coeff:     -0.876D+00 0.522D+00 0.169D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=1.93D-03 DE=-8.53D-08 OVMax= 3.29D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.93D-06    CP:  1.02D+00  1.06D+00  4.56D-01  9.93D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.59215442252     Delta-E=       -0.000000085968 Rises=F Damp=F
 DIIS: error= 2.29D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59215442252     IErMin=10 ErrMin= 2.29D-06
 ErrMax= 2.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 1.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-04-0.115D-01-0.245D-02 0.398D-01 0.155D+00 0.102D+00
 Coeff-Com: -0.346D+00-0.771D+00 0.532D+00 0.130D+01
 Coeff:      0.123D-04-0.115D-01-0.245D-02 0.398D-01 0.155D+00 0.102D+00
 Coeff:     -0.346D+00-0.771D+00 0.532D+00 0.130D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=1.22D-03 DE=-8.60D-08 OVMax= 2.49D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.18D-06    CP:  1.02D+00  1.06D+00  4.48D-01  9.98D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
 E= -2747.59215444958     Delta-E=       -0.000000027064 Rises=F Damp=F
 DIIS: error= 7.39D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59215444958     IErMin=11 ErrMin= 7.39D-07
 ErrMax= 7.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 4.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-04-0.429D-02-0.124D-02 0.617D-02 0.474D-01 0.110D+00
 Coeff-Com:  0.592D-01-0.378D+00-0.126D+00 0.442D+00 0.845D+00
 Coeff:      0.111D-04-0.429D-02-0.124D-02 0.617D-02 0.474D-01 0.110D+00
 Coeff:      0.592D-01-0.378D+00-0.126D+00 0.442D+00 0.845D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=2.52D-04 DE=-2.71D-08 OVMax= 5.07D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.34D-07    CP:  1.02D+00  1.06D+00  4.47D-01  9.98D-01  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.24D+00
 E= -2747.59215445142     Delta-E=       -0.000000001835 Rises=F Damp=F
 DIIS: error= 4.64D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59215445142     IErMin=12 ErrMin= 4.64D-07
 ErrMax= 4.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 1.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.917D-06 0.266D-02 0.891D-03-0.130D-01-0.366D-01-0.106D-01
 Coeff-Com:  0.139D+00 0.144D+00-0.211D+00-0.296D+00 0.239D+00 0.104D+01
 Coeff:     -0.917D-06 0.266D-02 0.891D-03-0.130D-01-0.366D-01-0.106D-01
 Coeff:      0.139D+00 0.144D+00-0.211D+00-0.296D+00 0.239D+00 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.60D-07 MaxDP=1.42D-04 DE=-1.84D-09 OVMax= 2.00D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.27D-07    CP:  1.02D+00  1.06D+00  4.47D-01  9.96D-01  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.35D+00  1.79D+00
 E= -2747.59215445163     Delta-E=       -0.000000000219 Rises=F Damp=F
 DIIS: error= 2.93D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59215445163     IErMin=13 ErrMin= 2.93D-07
 ErrMax= 2.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-11 BMatP= 2.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-05 0.155D-02 0.513D-03-0.537D-02-0.196D-01-0.196D-01
 Coeff-Com:  0.390D-01 0.107D+00-0.579D-01-0.166D+00-0.376D-01 0.376D+00
 Coeff-Com:  0.782D+00
 Coeff:     -0.188D-05 0.155D-02 0.513D-03-0.537D-02-0.196D-01-0.196D-01
 Coeff:      0.390D-01 0.107D+00-0.579D-01-0.166D+00-0.376D-01 0.376D+00
 Coeff:      0.782D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.97D-07 MaxDP=3.06D-05 DE=-2.19D-10 OVMax= 4.89D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.38D-08    CP:  1.02D+00  1.06D+00  4.47D-01  9.96D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.38D+00  2.01D+00  1.20D+00
 E= -2747.59215445178     Delta-E=       -0.000000000150 Rises=F Damp=F
 DIIS: error= 2.42D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59215445178     IErMin=14 ErrMin= 2.42D-07
 ErrMax= 2.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 5.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.376D-06-0.116D-03-0.438D-04 0.135D-02 0.194D-02-0.467D-02
 Coeff-Com: -0.224D-01 0.325D-02 0.327D-01 0.166D-01-0.732D-01-0.121D+00
 Coeff-Com:  0.300D+00 0.866D+00
 Coeff:     -0.376D-06-0.116D-03-0.438D-04 0.135D-02 0.194D-02-0.467D-02
 Coeff:     -0.224D-01 0.325D-02 0.327D-01 0.166D-01-0.732D-01-0.121D+00
 Coeff:      0.300D+00 0.866D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=2.19D-05 DE=-1.50D-10 OVMax= 4.53D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.01D-08    CP:  1.02D+00  1.06D+00  4.47D-01  9.95D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.39D+00  2.09D+00  1.36D+00  1.48D+00
 E= -2747.59215445191     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 2.04D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59215445191     IErMin=15 ErrMin= 2.04D-07
 ErrMax= 2.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 2.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.980D-06-0.897D-03-0.296D-03 0.321D-02 0.115D-01 0.108D-01
 Coeff-Com: -0.241D-01-0.621D-01 0.372D-01 0.981D-01 0.117D-01-0.237D+00
 Coeff-Com: -0.433D+00 0.105D+00 0.148D+01
 Coeff:      0.980D-06-0.897D-03-0.296D-03 0.321D-02 0.115D-01 0.108D-01
 Coeff:     -0.241D-01-0.621D-01 0.372D-01 0.981D-01 0.117D-01-0.237D+00
 Coeff:     -0.433D+00 0.105D+00 0.148D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=2.45D-05 DE=-1.26D-10 OVMax= 7.73D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.29D-08    CP:  1.02D+00  1.06D+00  4.47D-01  9.95D-01  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.40D+00  2.17D+00  1.61D+00  1.86D+00  2.14D+00
 E= -2747.59215445193     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59215445193     IErMin=16 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-12 BMatP= 1.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.375D-06 0.692D-04 0.185D-04-0.101D-02-0.137D-02 0.386D-02
 Coeff-Com:  0.182D-01-0.539D-02-0.240D-01-0.113D-01 0.545D-01 0.956D-01
 Coeff-Com: -0.267D+00-0.694D+00-0.147D-01 0.185D+01
 Coeff:      0.375D-06 0.692D-04 0.185D-04-0.101D-02-0.137D-02 0.386D-02
 Coeff:      0.182D-01-0.539D-02-0.240D-01-0.113D-01 0.545D-01 0.956D-01
 Coeff:     -0.267D+00-0.694D+00-0.147D-01 0.185D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.91D-07 MaxDP=2.02D-05 DE=-2.27D-11 OVMax= 1.13D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.91D-08    CP:  1.02D+00  1.06D+00  4.47D-01  9.94D-01  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.42D+00  2.22D+00  1.85D+00  2.02D+00  3.00D+00
                    CP:  2.69D+00
 E= -2747.59215445196     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 7.42D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59215445196     IErMin=17 ErrMin= 7.42D-08
 ErrMax= 7.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 9.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.592D-06 0.654D-03 0.197D-03-0.246D-02-0.866D-02-0.677D-02
 Coeff-Com:  0.221D-01 0.415D-01-0.318D-01-0.709D-01 0.506D-02 0.198D+00
 Coeff-Com:  0.215D+00-0.268D+00-0.101D+01 0.524D+00 0.140D+01
 Coeff:     -0.592D-06 0.654D-03 0.197D-03-0.246D-02-0.866D-02-0.677D-02
 Coeff:      0.221D-01 0.415D-01-0.318D-01-0.709D-01 0.506D-02 0.198D+00
 Coeff:      0.215D+00-0.268D+00-0.101D+01 0.524D+00 0.140D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=1.44D-05 DE=-2.55D-11 OVMax= 9.27D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.66D-08    CP:  1.02D+00  1.06D+00  4.47D-01  9.94D-01  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.42D+00  2.22D+00  1.94D+00  1.87D+00  3.00D+00
                    CP:  3.00D+00  2.39D+00
 E= -2747.59215445189     Delta-E=        0.000000000070 Rises=F Damp=F
 DIIS: error= 1.99D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.59215445196     IErMin=18 ErrMin= 1.99D-08
 ErrMax= 1.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-13 BMatP= 3.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-06 0.802D-04 0.260D-04-0.133D-03-0.980D-03-0.187D-02
 Coeff-Com: -0.404D-03 0.677D-02 0.672D-03-0.806D-02-0.109D-01 0.105D-01
 Coeff-Com:  0.849D-01 0.105D+00-0.146D+00-0.310D+00 0.211D+00 0.106D+01
 Coeff:     -0.167D-06 0.802D-04 0.260D-04-0.133D-03-0.980D-03-0.187D-02
 Coeff:     -0.404D-03 0.677D-02 0.672D-03-0.806D-02-0.109D-01 0.105D-01
 Coeff:      0.849D-01 0.105D+00-0.146D+00-0.310D+00 0.211D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.71D-08 MaxDP=3.40D-06 DE= 7.00D-11 OVMax= 2.20D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.02D+00  1.06D+00  4.47D-01  9.94D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.42D+00  2.22D+00  1.96D+00  1.78D+00  3.00D+00
                    CP:  3.00D+00  2.80D+00  1.32D+00
 E= -2747.59215445193     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 1.25D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.59215445196     IErMin=19 ErrMin= 1.25D-08
 ErrMax= 1.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-13 BMatP= 5.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.673D-07-0.119D-03-0.332D-04 0.519D-03 0.163D-02 0.774D-03
 Coeff-Com: -0.535D-02-0.682D-02 0.781D-02 0.131D-01-0.638D-02-0.430D-01
 Coeff-Com: -0.128D-01 0.113D+00 0.173D+00-0.262D+00-0.231D+00 0.456D+00
 Coeff-Com:  0.802D+00
 Coeff:      0.673D-07-0.119D-03-0.332D-04 0.519D-03 0.163D-02 0.774D-03
 Coeff:     -0.535D-02-0.682D-02 0.781D-02 0.131D-01-0.638D-02-0.430D-01
 Coeff:     -0.128D-01 0.113D+00 0.173D+00-0.262D+00-0.231D+00 0.456D+00
 Coeff:      0.802D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.14D-08 MaxDP=1.35D-06 DE=-4.37D-11 OVMax= 5.96D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.55D-09    CP:  1.02D+00  1.06D+00  4.47D-01  9.94D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.42D+00  2.22D+00  1.98D+00  1.75D+00  3.00D+00
                    CP:  3.00D+00  2.91D+00  1.39D+00  1.20D+00
 E= -2747.59215445192     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 9.62D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59215445196     IErMin=20 ErrMin= 9.62D-09
 ErrMax= 9.62D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-14 BMatP= 2.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-07-0.175D-04-0.414D-05 0.240D-04 0.226D-03 0.395D-03
 Coeff-Com:  0.389D-04-0.139D-02-0.165D-03 0.173D-02 0.229D-02-0.250D-02
 Coeff-Com: -0.168D-01-0.221D-01 0.296D-01 0.652D-01-0.417D-01-0.237D+00
 Coeff-Com:  0.491D-02 0.122D+01
 Coeff:      0.342D-07-0.175D-04-0.414D-05 0.240D-04 0.226D-03 0.395D-03
 Coeff:      0.389D-04-0.139D-02-0.165D-03 0.173D-02 0.229D-02-0.250D-02
 Coeff:     -0.168D-01-0.221D-01 0.296D-01 0.652D-01-0.417D-01-0.237D+00
 Coeff:      0.491D-02 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.62D-09 MaxDP=9.29D-07 DE= 9.09D-12 OVMax= 4.10D-07

 Error on total polarization charges =  0.01415
 SCF Done:  E(UBHandHLYP) =  -2747.59215445     A.U. after   20 cycles
            NFock= 20  Conv=0.66D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739161365946D+03 PE=-9.647713866209D+03 EE= 2.590802135166D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Jul 13 13:09:37 2021, MaxMem=  4294967296 cpu:      2834.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13247720D+03


 **** Warning!!: The largest beta MO coefficient is  0.13201835D+03

 Leave Link  801 at Tue Jul 13 13:09:37 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 13 13:09:39 2021, MaxMem=  4294967296 cpu:        24.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 13 13:09:39 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 13 13:14:03 2021, MaxMem=  4294967296 cpu:      4187.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.69D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 5.46D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-01 1.54D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.26D-03 5.69D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.57D-05 5.14D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-07 4.10D-05.
     79 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.73D-09 5.19D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-11 4.42D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.54D-13 2.39D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.61D-15 4.80D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.29D-16 1.47D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.82 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 13 13:31:46 2021, MaxMem=  4294967296 cpu:     16863.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Tue Jul 13 13:31:55 2021, MaxMem=  4294967296 cpu:       144.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 13 13:31:55 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 13 13:35:37 2021, MaxMem=  4294967296 cpu:      3513.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.41548519D+00-5.83083570D+00 2.21898011D+00
 Polarizability= 1.76229876D+02-6.62238314D+00 1.48910541D+02
                -3.61187062D+00-1.78552836D+00 1.42314857D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000227060    0.000007276   -0.000249603
      2        6          -0.000122671    0.000391026    0.000422908
      3        6           0.000105871   -0.000141551    0.000089830
      4        1          -0.000078584    0.000004222   -0.000062994
      5        1           0.000171767   -0.000128282   -0.000078050
      6        1           0.000128931    0.000078631   -0.000010158
      7        7           0.000738254   -0.000232814   -0.000076582
      8        1           0.000210634   -0.000023552   -0.000105040
      9        1          -0.000256154    0.000666111   -0.000423129
     10        1           0.000069272   -0.000096665    0.000181819
     11        8          -0.000194055    0.000112877   -0.000069513
     12        1          -0.000374246   -0.000139457    0.000109043
     13        8           0.000337850    0.000092179    0.000463651
     14       29          -0.000503334   -0.000331089    0.000469124
     15       17           0.000279525   -0.000051140   -0.000344210
     16        6           0.000146299   -0.000107471   -0.000065309
     17        6          -0.000199159    0.000065925   -0.000086321
     18        6          -0.000030823    0.000022899    0.000028132
     19        1           0.000001381   -0.000012265   -0.000003834
     20        1          -0.000005178    0.000008992   -0.000008594
     21        1          -0.000107283    0.000066333    0.000060827
     22        7          -0.000040793   -0.000129225   -0.000037457
     23        1          -0.000007193   -0.000089702   -0.000001298
     24        1           0.000111776    0.000032178    0.000017797
     25        1           0.000290883   -0.000065337    0.000075340
     26        8           0.000008558   -0.000082225   -0.000151878
     27        1           0.000010201   -0.000007763    0.000092931
     28        8          -0.000464668    0.000089889   -0.000237430
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000738254 RMS     0.000215321
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 13 13:35:37 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000939705 RMS     0.000211762
 Search for a local minimum.
 Step number   5 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21176D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00086   0.00157   0.00234   0.00273   0.00284
     Eigenvalues ---    0.00350   0.00373   0.01162   0.01307   0.01433
     Eigenvalues ---    0.01942   0.02127   0.02268   0.02814   0.03148
     Eigenvalues ---    0.03652   0.03877   0.04039   0.04393   0.04513
     Eigenvalues ---    0.04607   0.04775   0.04787   0.04874   0.04907
     Eigenvalues ---    0.05023   0.05241   0.05519   0.05686   0.05801
     Eigenvalues ---    0.06094   0.06234   0.07174   0.08598   0.09555
     Eigenvalues ---    0.10450   0.10884   0.12550   0.13370   0.13503
     Eigenvalues ---    0.13823   0.14133   0.15707   0.16008   0.16374
     Eigenvalues ---    0.16970   0.17478   0.18314   0.20092   0.20875
     Eigenvalues ---    0.24645   0.24993   0.26056   0.28870   0.30475
     Eigenvalues ---    0.31067   0.33786   0.34143   0.35930   0.36012
     Eigenvalues ---    0.36206   0.36222   0.36314   0.36425   0.36798
     Eigenvalues ---    0.37071   0.37308   0.47270   0.47292   0.47718
     Eigenvalues ---    0.47831   0.49788   0.51424   0.55258   0.55628
     Eigenvalues ---    0.72757   0.82832   0.89413
 RFO step:  Lambda=-1.17443534D-04 EMin= 8.55805877D-04
 Quintic linear search produced a step of -0.05213.
 Iteration  1 RMS(Cart)=  0.01759170 RMS(Int)=  0.00012905
 Iteration  2 RMS(Cart)=  0.00022653 RMS(Int)=  0.00002975
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00002975
 ITry= 1 IFail=0 DXMaxC= 8.80D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85830   0.00000   0.00008  -0.00076  -0.00074   2.85756
    R2        2.46101  -0.00048   0.00002  -0.00066  -0.00064   2.46037
    R3        2.30505  -0.00046  -0.00003  -0.00059  -0.00067   2.30438
    R4        2.88820   0.00008  -0.00003  -0.00025  -0.00028   2.88791
    R5        2.78049  -0.00003   0.00007  -0.00175  -0.00167   2.77882
    R6        2.05267   0.00009   0.00001   0.00008   0.00009   2.05276
    R7        2.04979  -0.00006  -0.00002  -0.00014  -0.00016   2.04962
    R8        2.05176  -0.00018  -0.00002  -0.00047  -0.00049   2.05127
    R9        2.04851   0.00012  -0.00001   0.00023   0.00022   2.04873
   R10        1.91171  -0.00045  -0.00009  -0.00053  -0.00062   1.91109
   R11        1.90823   0.00016   0.00000   0.00025   0.00025   1.90847
   R12        3.92444   0.00004   0.00015   0.00296   0.00317   3.92761
   R13        1.81498  -0.00014   0.00000  -0.00001  -0.00001   1.81497
   R14        3.81011  -0.00031  -0.00055   0.00097   0.00042   3.81053
   R15        4.29348   0.00001   0.00052   0.00043   0.00095   4.29443
   R16        3.85561   0.00001  -0.00040  -0.00400  -0.00440   3.85121
   R17        2.85944   0.00028  -0.00002   0.00056   0.00054   2.85998
   R18        2.47550   0.00005   0.00002   0.00018   0.00020   2.47570
   R19        2.29229  -0.00038  -0.00002  -0.00034  -0.00037   2.29192
   R20        2.87602   0.00011   0.00000  -0.00046  -0.00046   2.87556
   R21        2.78308   0.00077   0.00001   0.00082   0.00083   2.78391
   R22        2.05574  -0.00007  -0.00001  -0.00004  -0.00006   2.05569
   R23        2.04710   0.00001   0.00000   0.00007   0.00006   2.04717
   R24        2.05008  -0.00001   0.00000  -0.00004  -0.00004   2.05004
   R25        2.05332  -0.00006   0.00000  -0.00020  -0.00021   2.05311
   R26        1.90870   0.00002   0.00000   0.00013   0.00013   1.90884
   R27        1.91142   0.00013  -0.00001   0.00032   0.00031   1.91173
   R28        1.81948  -0.00005   0.00000  -0.00007  -0.00008   1.81940
    A1        2.09202  -0.00015  -0.00005   0.00016   0.00019   2.09221
    A2        2.11739   0.00024   0.00015  -0.00170  -0.00170   2.11569
    A3        2.07330  -0.00008  -0.00010   0.00150   0.00148   2.07477
    A4        1.92124   0.00016   0.00017  -0.00045  -0.00025   1.92099
    A5        1.86930  -0.00036   0.00020  -0.00364  -0.00349   1.86581
    A6        1.89693   0.00002  -0.00029   0.00174   0.00146   1.89839
    A7        1.93566   0.00036   0.00016   0.00146   0.00162   1.93728
    A8        1.91213  -0.00024  -0.00008  -0.00164  -0.00174   1.91039
    A9        1.92785   0.00005  -0.00016   0.00253   0.00239   1.93025
   A10        1.90298  -0.00010   0.00002  -0.00089  -0.00087   1.90211
   A11        1.93480   0.00006  -0.00004   0.00102   0.00097   1.93577
   A12        1.94208   0.00012   0.00011  -0.00117  -0.00105   1.94102
   A13        1.90330   0.00002   0.00003  -0.00020  -0.00017   1.90313
   A14        1.88273   0.00002  -0.00011   0.00120   0.00109   1.88382
   A15        1.89690  -0.00012  -0.00001   0.00007   0.00005   1.89695
   A16        1.92023   0.00019   0.00010   0.00000   0.00006   1.92029
   A17        1.90996  -0.00012   0.00023   0.00204   0.00221   1.91218
   A18        1.93738   0.00020   0.00030   0.00093   0.00118   1.93856
   A19        1.85050   0.00012  -0.00016   0.00171   0.00159   1.85209
   A20        1.88029  -0.00057   0.00085  -0.01683  -0.01597   1.86432
   A21        1.96316   0.00018  -0.00133   0.01176   0.01042   1.97358
   A22        1.99099  -0.00057   0.00002  -0.00397  -0.00396   1.98703
   A23        2.02918   0.00012   0.00021   0.00197   0.00202   2.03120
   A24        1.39434  -0.00014   0.00024  -0.00237  -0.00216   1.39218
   A25        2.75458  -0.00024  -0.00351   0.00539   0.00175   2.75633
   A26        1.68200   0.00013  -0.00019   0.00440   0.00423   1.68623
   A27        1.64400  -0.00005   0.00018  -0.00890  -0.00882   1.63518
   A28        1.61279   0.00011   0.00071   0.00661   0.00734   1.62013
   A29        1.98475   0.00003  -0.00006   0.00128   0.00123   1.98598
   A30        2.14904   0.00027   0.00007  -0.00107  -0.00101   2.14804
   A31        2.14872  -0.00031  -0.00002  -0.00028  -0.00030   2.14842
   A32        1.98244  -0.00013  -0.00001   0.00315   0.00313   1.98557
   A33        1.88778   0.00055   0.00006  -0.00094  -0.00088   1.88689
   A34        1.83034  -0.00016  -0.00003  -0.00180  -0.00183   1.82852
   A35        1.97467  -0.00030  -0.00002   0.00123   0.00121   1.97587
   A36        1.91195   0.00004   0.00000  -0.00078  -0.00078   1.91117
   A37        1.86783   0.00001   0.00000  -0.00133  -0.00133   1.86650
   A38        1.92897  -0.00004  -0.00001  -0.00061  -0.00062   1.92835
   A39        1.90892  -0.00004   0.00001  -0.00024  -0.00023   1.90868
   A40        1.93963   0.00018   0.00000   0.00144   0.00144   1.94107
   A41        1.89331   0.00001   0.00000  -0.00028  -0.00028   1.89303
   A42        1.89486  -0.00006   0.00000  -0.00017  -0.00017   1.89469
   A43        1.89729  -0.00006   0.00000  -0.00017  -0.00017   1.89711
   A44        1.95384   0.00094   0.00022   0.00103   0.00126   1.95510
   A45        1.89553  -0.00032   0.00023  -0.00021   0.00002   1.89555
   A46        1.94948  -0.00044  -0.00048  -0.00274  -0.00322   1.94626
   A47        1.90288  -0.00032  -0.00003   0.00011   0.00009   1.90297
   A48        1.90855  -0.00006   0.00007   0.00195   0.00202   1.91057
   A49        1.85012   0.00016  -0.00002  -0.00018  -0.00021   1.84991
   A50        1.92281  -0.00005  -0.00001  -0.00063  -0.00064   1.92217
   A51        3.07635  -0.00001   0.00005   0.00203   0.00207   3.07842
   A52        3.29475   0.00008   0.00123   0.00221   0.00345   3.29820
    D1        1.29227  -0.00010  -0.00192   0.03198   0.03005   1.32233
    D2       -2.88498   0.00021  -0.00151   0.03128   0.02976  -2.85522
    D3       -0.80197   0.00008  -0.00175   0.03319   0.03143  -0.77054
    D4       -1.81571  -0.00024  -0.00200   0.03326   0.03124  -1.78446
    D5        0.29023   0.00008  -0.00158   0.03255   0.03095   0.32118
    D6        2.37323  -0.00005  -0.00182   0.03446   0.03262   2.40586
    D7        0.07479   0.00012  -0.00019   0.01442   0.01422   0.08902
    D8       -3.09957   0.00025  -0.00011   0.01311   0.01300  -3.08657
    D9       -0.03412  -0.00026  -0.00060  -0.03439  -0.03500  -0.06912
   D10        3.14073  -0.00039  -0.00068  -0.03310  -0.03380   3.10694
   D11       -3.10263  -0.00007   0.00037  -0.01000  -0.00966  -3.11228
   D12        1.08511  -0.00007   0.00035  -0.00981  -0.00949   1.07562
   D13       -1.02810  -0.00004   0.00032  -0.00980  -0.00951  -1.03761
   D14        1.11502   0.00005  -0.00009  -0.00612  -0.00619   1.10883
   D15       -0.98043   0.00005  -0.00012  -0.00593  -0.00602  -0.98645
   D16       -3.09364   0.00008  -0.00015  -0.00592  -0.00604  -3.09968
   D17       -1.01761  -0.00010   0.00006  -0.00916  -0.00909  -1.02671
   D18       -3.11306  -0.00010   0.00004  -0.00897  -0.00893  -3.12199
   D19        1.05691  -0.00007   0.00001  -0.00895  -0.00894   1.04797
   D20        1.69578  -0.00033   0.00417  -0.03507  -0.03091   1.66487
   D21       -2.56087  -0.00015   0.00418  -0.03184  -0.02766  -2.58853
   D22       -0.38383   0.00012   0.00285  -0.01473  -0.01188  -0.39571
   D23       -2.49066  -0.00015   0.00461  -0.03704  -0.03244  -2.52309
   D24       -0.46412   0.00004   0.00461  -0.03380  -0.02919  -0.49331
   D25        1.71292   0.00031   0.00329  -0.01669  -0.01341   1.69951
   D26       -0.36721  -0.00017   0.00450  -0.03642  -0.03192  -0.39912
   D27        1.65933   0.00001   0.00450  -0.03318  -0.02868   1.63066
   D28       -2.44681   0.00029   0.00318  -0.01607  -0.01289  -2.45971
   D29        0.30800  -0.00013  -0.00256   0.00062  -0.00192   0.30608
   D30       -1.01976   0.00018  -0.00587   0.03560   0.02971  -0.99005
   D31       -2.98674  -0.00020  -0.00379  -0.00160  -0.00537  -2.99211
   D32       -1.79542  -0.00012  -0.00342   0.01074   0.00732  -1.78810
   D33       -3.12318   0.00018  -0.00673   0.04573   0.03894  -3.08423
   D34        1.19302  -0.00020  -0.00465   0.00853   0.00387   1.19689
   D35        2.45468  -0.00002  -0.00299   0.01250   0.00955   2.46422
   D36        1.12691   0.00029  -0.00631   0.04748   0.04117   1.16809
   D37       -0.84007  -0.00009  -0.00422   0.01028   0.00610  -0.83397
   D38       -0.15797   0.00023   0.00179   0.01849   0.02028  -0.13769
   D39        2.60751   0.00002  -0.00195   0.02740   0.02548   2.63299
   D40       -2.29883   0.00001  -0.00275   0.01428   0.01153  -2.28730
   D41        1.85634  -0.00006  -0.00333   0.01397   0.01066   1.86701
   D42       -0.20581   0.00023  -0.00317   0.01533   0.01216  -0.19366
   D43       -2.18383  -0.00030  -0.00493  -0.00382  -0.00870  -2.19253
   D44        1.99741  -0.00028  -0.00519  -0.00446  -0.00961   1.98780
   D45       -0.03684  -0.00002  -0.00503  -0.00254  -0.00752  -0.04436
   D46        1.31372  -0.00014  -0.00135  -0.01442  -0.01582   1.29790
   D47       -0.78822  -0.00012  -0.00161  -0.01506  -0.01673  -0.80496
   D48       -2.82247   0.00015  -0.00145  -0.01314  -0.01465  -2.83712
   D49        0.71242  -0.00008   0.00051  -0.01727  -0.01676   0.69566
   D50        2.91986  -0.00014   0.00053  -0.01410  -0.01357   2.90629
   D51       -1.37466   0.00005   0.00055  -0.01689  -0.01634  -1.39100
   D52       -2.46750  -0.00015   0.00046  -0.01938  -0.01892  -2.48642
   D53       -0.26006  -0.00021   0.00048  -0.01621  -0.01573  -0.27580
   D54        1.72860  -0.00003   0.00049  -0.01899  -0.01850   1.71010
   D55        3.07983   0.00003   0.00000   0.00037   0.00037   3.08020
   D56       -0.02344   0.00009   0.00005   0.00249   0.00255  -0.02089
   D57       -1.04525   0.00021   0.00003   0.00493   0.00496  -1.04028
   D58       -3.12855   0.00025   0.00003   0.00581   0.00584  -3.12271
   D59        1.05979   0.00024   0.00002   0.00527   0.00529   1.06509
   D60        3.07704  -0.00019  -0.00003   0.00267   0.00264   3.07968
   D61        0.99374  -0.00015  -0.00003   0.00355   0.00352   0.99726
   D62       -1.10111  -0.00016  -0.00003   0.00301   0.00297  -1.09813
   D63        0.99474  -0.00004  -0.00002   0.00410   0.00409   0.99883
   D64       -1.08856   0.00000  -0.00002   0.00498   0.00496  -1.08360
   D65        3.09978  -0.00001  -0.00002   0.00444   0.00442   3.10420
   D66        0.59510   0.00006  -0.00086   0.01164   0.01078   0.60588
   D67        2.69276   0.00004  -0.00045   0.01210   0.01166   2.70442
   D68       -1.57489   0.00001  -0.00045   0.01302   0.01257  -1.56232
   D69        2.80706   0.00009  -0.00084   0.01592   0.01507   2.82213
   D70       -1.37846   0.00007  -0.00043   0.01638   0.01595  -1.36251
   D71        0.63707   0.00005  -0.00044   0.01730   0.01687   0.65394
   D72       -1.36861  -0.00003  -0.00086   0.01479   0.01393  -1.35468
   D73        0.72906  -0.00005  -0.00044   0.01526   0.01481   0.74387
   D74        2.74459  -0.00007  -0.00045   0.01618   0.01572   2.76031
         Item               Value     Threshold  Converged?
 Maximum Force            0.000940     0.000450     NO 
 RMS     Force            0.000212     0.000300     YES
 Maximum Displacement     0.087973     0.001800     NO 
 RMS     Displacement     0.017589     0.001200     NO 
 Predicted change in Energy=-5.824527D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 13 13:35:41 2021, MaxMem=  4294967296 cpu:        46.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.655287   -0.364859   -0.734596
      2          6           0        2.674575   -0.888112    0.684013
      3          6           0        3.571713   -0.009325    1.554835
      4          1           0        3.596500   -0.416830    2.559679
      5          1           0        3.196234    1.008378    1.594568
      6          1           0        4.587772    0.009798    1.177180
      7          7           0        1.285863   -0.865366    1.167025
      8          1           0        3.060027   -1.903672    0.676761
      9          1           0        0.858909   -1.772785    1.036486
     10          1           0        1.276705   -0.691727    2.161864
     11          8           0        3.677429   -0.568529   -1.514900
     12          1           0        4.357854   -1.124076   -1.126529
     13          8           0        1.710820    0.280175   -1.157581
     14         29           0        0.142893    0.497312    0.091623
     15         17           0       -0.469395    2.500744   -0.789111
     16          6           0       -2.330749   -0.872963   -0.619632
     17          6           0       -2.725755    0.070465    0.495899
     18          6           0       -3.870069   -0.443446    1.357269
     19          1           0       -4.754343   -0.608754    0.753695
     20          1           0       -4.106199    0.292859    2.118165
     21          1           0       -3.605641   -1.376972    1.846144
     22          7           0       -1.515850    0.394941    1.271210
     23          1           0       -3.033061    0.983661   -0.009067
     24          1           0       -1.644764    1.288472    1.724324
     25          1           0       -1.400853   -0.280829    2.015209
     26          8           0       -3.348396   -1.453240   -1.206148
     27          1           0       -3.042384   -1.996728   -1.939589
     28          8           0       -1.181258   -1.042037   -0.967554
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512156   0.000000
     3  C    2.491532   1.528219   0.000000
     4  H    3.426489   2.142469   1.084613   0.000000
     5  H    2.757427   2.167466   1.085487   1.767164   0.000000
     6  H    2.744039   2.170202   1.084143   1.753834   1.762882
     7  N    2.396246   1.470490   2.471501   2.734907   2.709839
     8  H    2.126896   1.086273   2.149741   2.458431   3.056297
     9  H    2.888938   2.050251   3.276856   3.413669   3.675515
    10  H    3.224409   2.043686   2.470065   2.369657   2.626171
    11  O    1.301971   2.437841   3.122044   4.078205   3.519513
    12  H    1.904929   2.483378   3.008388   3.829880   3.647065
    13  O    1.219428   2.384363   3.302110   4.226065   3.211083
    14  Cu   2.781745   2.946140   3.762244   4.342161   3.441355
    15  Cl   4.240081   4.851698   5.303308   6.021472   4.620163
    16  C    5.013177   5.172329   6.349271   6.741540   6.244170
    17  C    5.537079   5.487971   6.386377   6.668400   6.095630
    18  C    6.852908   6.594192   7.457052   7.562814   7.217807
    19  H    7.561555   7.434495   8.385962   8.546051   8.156829
    20  H    7.368076   7.030674   7.704479   7.747914   7.356062
    21  H    6.847176   6.405517   7.312300   7.300811   7.212398
    22  N    4.690303   4.421616   5.111474   5.334346   4.762835
    23  H    5.890859   6.046570   6.859654   7.246442   6.432447
    24  H    5.222091   4.947368   5.378163   5.574650   4.850830
    25  H    4.901098   4.330126   5.001207   5.028766   4.792932
    26  O    6.119734   6.337843   7.589191   7.967884   7.532313
    27  H    6.048014   6.387170   7.739965   8.174000   7.774399
    28  O    3.902810   4.197478   5.479021   5.971535   5.470933
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415937   0.000000
     8  H    2.499158   2.113314   0.000000
     9  H    4.135434   1.011306   2.234156   0.000000
    10  H    3.524898   1.009921   2.618125   1.615462   0.000000
    11  O    2.900083   3.605610   2.639540   3.987964   4.392863
    12  H    2.577907   3.842454   2.354566   4.164381   4.527022
    13  O    3.714978   2.626146   3.155053   3.123192   3.485938
    14  Cu   4.601419   2.078403   3.823190   2.561013   2.642961
    15  Cl   5.970431   4.270607   5.831335   4.833243   4.684974
    16  C    7.202343   4.033866   5.639456   3.704905   4.558869
    17  C    7.345441   4.173639   6.115979   4.066893   4.401825
    18  C    8.471892   5.176663   7.114884   4.922731   5.215199
    19  H    9.372143   6.059767   7.921307   5.739646   6.193816
    20  H    8.749327   5.596470   7.632639   5.485364   5.472383
    21  H    8.336826   4.964851   6.787930   4.554604   4.940298
    22  N    6.116484   3.073893   5.155156   3.223912   3.126096
    23  H    7.773847   4.843057   6.777372   4.882480   5.108224
    24  H    6.385835   3.679425   5.781196   4.014074   3.556348
    25  H    6.053956   2.877419   4.931988   2.879297   2.712869
    26  O    8.414481   5.239646   6.694484   4.778381   5.771911
    27  H    8.482905   5.446536   6.640284   4.911951   6.097498
    28  O    6.244033   3.267158   4.629761   2.951686   3.994691
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960438   0.000000
    13  O    2.171526   2.996610   0.000000
    14  Cu   4.026149   4.677466   2.016446   0.000000
    15  Cl   5.209928   6.046114   3.133693   2.272515   0.000000
    16  C    6.082137   6.712482   4.237145   2.915894   3.856846
    17  C    6.741839   7.364558   4.739322   2.928272   3.556497
    18  C    8.076492   8.621556   6.163962   4.311699   4.983953
    19  H    8.731719   9.318419   6.800111   5.064053   5.514527
    20  H    8.632845   9.174744   6.675956   4.712054   5.152994
    21  H    8.061842   8.503998   6.327184   4.543433   5.640681
    22  N    5.971668   6.523569   4.040247   2.037972   3.126403
    23  H    7.050355   7.766396   4.931368   3.214554   3.079350
    24  H    6.501289   7.069594   4.536737   2.547030   3.027945
    25  H    6.191396   6.613946   4.479266   2.586278   4.058198
    26  O    7.088036   7.713687   5.348154   4.204516   4.908824
    27  H    6.883023   7.495740   5.328112   4.526814   5.307648
    28  O    4.912295   5.542000   3.185667   2.290158   3.617995
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513438   0.000000
    18  C    2.542071   1.521683   0.000000
    19  H    2.798149   2.154754   1.083314   0.000000
    20  H    3.465096   2.141689   1.084834   1.759197   0.000000
    21  H    2.821245   2.166202   1.086458   1.761567   1.764338
    22  N    2.418041   1.473181   2.500530   3.429732   2.727208
    23  H    2.076797   1.087822   2.145715   2.465848   2.480715
    24  H    3.261365   2.039880   2.843634   3.769757   2.684216
    25  H    2.856171   2.046234   2.560539   3.597895   2.767421
    26  O    1.310087   2.367767   2.804092   2.555549   3.830690
    27  H    1.873915   3.210162   3.737247   3.480094   4.779046
    28  O    1.212833   2.401005   3.604555   3.989657   4.456331
                   21         22         23         24         25
    21  H    0.000000
    22  N    2.799545   0.000000
    23  H    3.056508   2.070660   0.000000
    24  H    3.311264   1.010113   2.241634   0.000000
    25  H    2.468036   1.011644   2.891493   1.614562   0.000000
    26  O    3.064062   3.593230   2.733300   4.359703   3.942665
    27  H    3.877258   4.284812   3.551017   5.115676   4.612955
    28  O    3.729170   2.681216   2.907117   3.590587   3.086184
                   26         27         28
    26  O    0.000000
    27  H    0.962786   0.000000
    28  O    2.218671   2.306529   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.22D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.661827   -0.188771   -0.786812
      2          6           0        2.649036   -1.174957    0.359438
      3          6           0        3.534639   -0.668086    1.497086
      4          1           0        3.536445   -1.401323    2.296302
      5          1           0        3.165534    0.276559    1.883984
      6          1           0        4.558171   -0.531952    1.166610
      7          7           0        1.251114   -1.303640    0.797155
      8          1           0        3.027475   -2.129080    0.003878
      9          1           0        0.820555   -2.102377    0.350639
     10          1           0        1.223230   -1.488470    1.789627
     11          8           0        3.697958   -0.120747   -1.572263
     12          1           0        4.366578   -0.786134   -1.391571
     13          8           0        1.730540    0.576121   -0.972956
     14         29           0        0.139442    0.364248    0.247524
     15         17           0       -0.441107    2.557232    0.112944
     16          6           0       -2.328930   -0.637510   -0.938251
     17          6           0       -2.739634   -0.138106    0.430110
     18          6           0       -3.904532   -0.905080    1.038618
     19          1           0       -4.777661   -0.837078    0.400974
     20          1           0       -4.150731   -0.477949    2.004957
     21          1           0       -3.656461   -1.954072    1.174507
     22          7           0       -1.543280   -0.121404    1.289598
     23          1           0       -3.030393    0.898045    0.271339
     24          1           0       -1.675025    0.559123    2.024346
     25          1           0       -1.447925   -1.016043    1.752149
     26          8           0       -3.338633   -0.962434   -1.707179
     27          1           0       -3.021776   -1.219459   -2.579244
     28          8           0       -1.173902   -0.689885   -1.304493
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8293039      0.3159009      0.2994480
 Leave Link  202 at Tue Jul 13 13:35:41 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.8946613297 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2177
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.12D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     129
 GePol: Fraction of low-weight points (<1% of avg)   =       5.93%
 GePol: Cavity surface area                          =    295.526 Ang**2
 GePol: Cavity volume                                =    305.616 Ang**3
 Leave Link  301 at Tue Jul 13 13:35:41 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.28D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.40D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 13 13:35:43 2021, MaxMem=  4294967296 cpu:        31.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 13 13:35:44 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6816.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999944    0.010539   -0.000425   -0.000100 Ang=   1.21 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05693996873    
 Leave Link  401 at Tue Jul 13 13:35:50 2021, MaxMem=  4294967296 cpu:        94.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14217987.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for   2164.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.80D-15 for   1375    768.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.22D-15 for   2164.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.06D-08 for   1430   1375.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for   1460.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.84D-15 for   1451    741.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   1043.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.78D-16 for   2176   1985.
 E= -2747.59109591244    
 DIIS: error= 2.15D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59109591244     IErMin= 1 ErrMin= 2.15D-03
 ErrMax= 2.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-03 BMatP= 7.93D-03
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.464 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.464 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.71D-03 MaxDP=2.41D-01              OVMax= 7.09D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.17D-03    CP:  1.02D+00
 E= -2747.59214730636     Delta-E=       -0.001051393918 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59214730636     IErMin= 2 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-05 BMatP= 7.93D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com: -0.412D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.411D-01 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.00D-04 MaxDP=6.45D-03 DE=-1.05D-03 OVMax= 1.73D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.64D-05    CP:  1.02D+00  1.04D+00
 E= -2747.59219028996     Delta-E=       -0.000042983596 Rises=F Damp=F
 DIIS: error= 4.36D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59219028996     IErMin= 3 ErrMin= 4.36D-05
 ErrMax= 4.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 8.15D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-01 0.208D+00 0.807D+00
 Coeff:     -0.151D-01 0.208D+00 0.807D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.28D-04 MaxDP=1.91D-02 DE=-4.30D-05 OVMax= 6.22D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.41D-05    CP:  1.02D+00  1.10D+00  7.14D-01
 E= -2747.59219312783     Delta-E=       -0.000002837868 Rises=F Damp=F
 DIIS: error= 4.82D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59219312783     IErMin= 3 ErrMin= 4.36D-05
 ErrMax= 4.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.78D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-03-0.119D+00 0.499D+00 0.620D+00
 Coeff:      0.384D-03-0.119D+00 0.499D+00 0.620D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.01D-05 MaxDP=6.10D-03 DE=-2.84D-06 OVMax= 3.09D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  1.02D+00  1.08D+00  9.77D-01  6.11D-01
 E= -2747.59219565269     Delta-E=       -0.000002524866 Rises=F Damp=F
 DIIS: error= 1.78D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59219565269     IErMin= 5 ErrMin= 1.78D-05
 ErrMax= 1.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-07 BMatP= 1.39D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.802D-03-0.642D-01 0.199D+00 0.282D+00 0.582D+00
 Coeff:      0.802D-03-0.642D-01 0.199D+00 0.282D+00 0.582D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.70D-06 MaxDP=1.04D-03 DE=-2.52D-06 OVMax= 1.96D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.79D-06    CP:  1.02D+00  1.08D+00  9.72D-01  6.90D-01  6.99D-01
 E= -2747.59219595238     Delta-E=       -0.000000299692 Rises=F Damp=F
 DIIS: error= 1.61D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59219595238     IErMin= 6 ErrMin= 1.61D-05
 ErrMax= 1.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 6.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.745D-04 0.191D-01-0.993D-01-0.116D+00 0.165D+00 0.103D+01
 Coeff:      0.745D-04 0.191D-01-0.993D-01-0.116D+00 0.165D+00 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.54D-06 MaxDP=1.03D-03 DE=-3.00D-07 OVMax= 3.76D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.03D-06    CP:  1.02D+00  1.08D+00  1.00D+00  6.58D-01  9.45D-01
                    CP:  1.33D+00
 E= -2747.59219634523     Delta-E=       -0.000000392844 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59219634523     IErMin= 7 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 2.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-03 0.296D-01-0.104D+00-0.138D+00-0.163D+00 0.365D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.259D-03 0.296D-01-0.104D+00-0.138D+00-0.163D+00 0.365D+00
 Coeff:      0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.32D-06 MaxDP=6.68D-04 DE=-3.93D-07 OVMax= 4.02D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.88D-06    CP:  1.02D+00  1.08D+00  9.95D-01  6.90D-01  1.05D+00
                    CP:  1.82D+00  1.54D+00
 E= -2747.59219668848     Delta-E=       -0.000000343253 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59219668848     IErMin= 8 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 1.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-03-0.514D-02 0.548D-01 0.565D-01-0.261D+00-0.977D+00
 Coeff-Com:  0.494D+00 0.164D+01
 Coeff:     -0.225D-03-0.514D-02 0.548D-01 0.565D-01-0.261D+00-0.977D+00
 Coeff:      0.494D+00 0.164D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.64D-06 MaxDP=7.86D-04 DE=-3.43D-07 OVMax= 8.31D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  1.02D+00  1.08D+00  1.01D+00  6.76D-01  1.28D+00
                    CP:  2.50D+00  3.00D+00  2.31D+00
 E= -2747.59219719868     Delta-E=       -0.000000510198 Rises=F Damp=F
 DIIS: error= 7.23D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59219719868     IErMin= 9 ErrMin= 7.23D-06
 ErrMax= 7.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-08 BMatP= 1.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03-0.315D-01 0.128D+00 0.159D+00 0.300D-01-0.884D+00
 Coeff-Com: -0.640D+00 0.814D+00 0.142D+01
 Coeff:      0.134D-03-0.315D-01 0.128D+00 0.159D+00 0.300D-01-0.884D+00
 Coeff:     -0.640D+00 0.814D+00 0.142D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.21D-03 DE=-5.10D-07 OVMax= 9.85D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.68D-06    CP:  1.02D+00  1.08D+00  1.03D+00  6.72D-01  1.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.00D+00
 E= -2747.59219747942     Delta-E=       -0.000000280744 Rises=F Damp=F
 DIIS: error= 2.37D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59219747942     IErMin=10 ErrMin= 2.37D-06
 ErrMax= 2.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-09 BMatP= 4.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D-04-0.883D-02 0.272D-01 0.373D-01 0.612D-01-0.517D-01
 Coeff-Com: -0.317D+00-0.885D-01 0.432D+00 0.908D+00
 Coeff:      0.941D-04-0.883D-02 0.272D-01 0.373D-01 0.612D-01-0.517D-01
 Coeff:     -0.317D+00-0.885D-01 0.432D+00 0.908D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=2.22D-04 DE=-2.81D-07 OVMax= 2.58D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  1.02D+00  1.08D+00  1.03D+00  6.72D-01  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.35D+00  1.29D+00
 E= -2747.59219749811     Delta-E=       -0.000000018682 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59219749811     IErMin=11 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 6.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.982D-06 0.326D-02-0.154D-01-0.177D-01 0.575D-02 0.138D+00
 Coeff-Com:  0.358D-01-0.150D+00-0.150D+00 0.202D+00 0.948D+00
 Coeff:     -0.982D-06 0.326D-02-0.154D-01-0.177D-01 0.575D-02 0.138D+00
 Coeff:      0.358D-01-0.150D+00-0.150D+00 0.202D+00 0.948D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.12D-07 MaxDP=9.88D-05 DE=-1.87D-08 OVMax= 7.05D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.25D-07    CP:  1.02D+00  1.08D+00  1.03D+00  6.75D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.45D+00  1.33D+00
                    CP:  1.14D+00
 E= -2747.59219750071     Delta-E=       -0.000000002604 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59219750071     IErMin=12 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-10 BMatP= 1.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-04 0.240D-02-0.867D-02-0.113D-01-0.829D-02 0.426D-01
 Coeff-Com:  0.681D-01-0.277D-01-0.113D+00-0.101D+00 0.260D+00 0.897D+00
 Coeff:     -0.163D-04 0.240D-02-0.867D-02-0.113D-01-0.829D-02 0.426D-01
 Coeff:      0.681D-01-0.277D-01-0.113D+00-0.101D+00 0.260D+00 0.897D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.47D-07 MaxDP=1.86D-05 DE=-2.60D-09 OVMax= 3.14D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.68D-07    CP:  1.02D+00  1.08D+00  1.03D+00  6.75D-01  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.34D+00
                    CP:  1.20D+00  1.30D+00
 E= -2747.59219750213     Delta-E=       -0.000000001425 Rises=F Damp=F
 DIIS: error= 9.81D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59219750213     IErMin=13 ErrMin= 9.81D-07
 ErrMax= 9.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-10 BMatP= 8.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-05-0.256D-02 0.120D-01 0.138D-01-0.393D-02-0.107D+00
 Coeff-Com: -0.274D-01 0.112D+00 0.118D+00-0.149D+00-0.733D+00-0.218D-01
 Coeff-Com:  0.179D+01
 Coeff:      0.127D-05-0.256D-02 0.120D-01 0.138D-01-0.393D-02-0.107D+00
 Coeff:     -0.274D-01 0.112D+00 0.118D+00-0.149D+00-0.733D+00-0.218D-01
 Coeff:      0.179D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.57D-07 MaxDP=7.21D-05 DE=-1.43D-09 OVMax= 5.65D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.72D-07    CP:  1.02D+00  1.08D+00  1.03D+00  6.75D-01  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.49D+00  1.34D+00
                    CP:  1.28D+00  1.87D+00  2.37D+00
 E= -2747.59219750435     Delta-E=       -0.000000002215 Rises=F Damp=F
 DIIS: error= 7.03D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59219750435     IErMin=14 ErrMin= 7.03D-07
 ErrMax= 7.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 5.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-04-0.280D-02 0.110D-01 0.138D-01 0.409D-02-0.683D-01
 Coeff-Com: -0.644D-01 0.622D-01 0.128D+00 0.270D-01-0.477D+00-0.713D+00
 Coeff-Com:  0.637D+00 0.144D+01
 Coeff:      0.132D-04-0.280D-02 0.110D-01 0.138D-01 0.409D-02-0.683D-01
 Coeff:     -0.644D-01 0.622D-01 0.128D+00 0.270D-01-0.477D+00-0.713D+00
 Coeff:      0.637D+00 0.144D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.64D-04 DE=-2.21D-09 OVMax= 6.41D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.79D-07    CP:  1.02D+00  1.08D+00  1.02D+00  6.78D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.46D+00  1.34D+00
                    CP:  1.49D+00  2.30D+00  3.00D+00  2.45D+00
 E= -2747.59219750616     Delta-E=       -0.000000001812 Rises=F Damp=F
 DIIS: error= 4.30D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59219750616     IErMin=15 ErrMin= 4.30D-07
 ErrMax= 4.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 3.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.632D-05 0.174D-03-0.200D-02-0.169D-02 0.511D-02 0.326D-01
 Coeff-Com: -0.150D-01-0.426D-01-0.721D-02 0.113D+00 0.224D+00-0.359D+00
 Coeff-Com: -0.846D+00 0.776D+00 0.112D+01
 Coeff:      0.632D-05 0.174D-03-0.200D-02-0.169D-02 0.511D-02 0.326D-01
 Coeff:     -0.150D-01-0.426D-01-0.721D-02 0.113D+00 0.224D+00-0.359D+00
 Coeff:     -0.846D+00 0.776D+00 0.112D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.37D-07 MaxDP=1.00D-04 DE=-1.81D-09 OVMax= 5.05D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.56D-07    CP:  1.02D+00  1.08D+00  1.02D+00  6.79D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.43D+00  1.33D+00
                    CP:  1.59D+00  2.51D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2747.59219750688     Delta-E=       -0.000000000719 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59219750688     IErMin=16 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-11 BMatP= 1.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-05 0.117D-02-0.508D-02-0.622D-02 0.124D-02 0.394D-01
 Coeff-Com:  0.209D-01-0.446D-01-0.527D-01 0.382D-01 0.286D+00 0.126D+00
 Coeff-Com: -0.618D+00-0.220D+00 0.470D+00 0.965D+00
 Coeff:     -0.250D-05 0.117D-02-0.508D-02-0.622D-02 0.124D-02 0.394D-01
 Coeff:      0.209D-01-0.446D-01-0.527D-01 0.382D-01 0.286D+00 0.126D+00
 Coeff:     -0.618D+00-0.220D+00 0.470D+00 0.965D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.70D-07 MaxDP=3.32D-05 DE=-7.19D-10 OVMax= 2.15D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.59D-08    CP:  1.02D+00  1.08D+00  1.02D+00  6.79D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  1.33D+00
                    CP:  1.60D+00  2.51D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.81D+00
 E= -2747.59219750685     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 5.87D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.59219750688     IErMin=17 ErrMin= 5.87D-08
 ErrMax= 5.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-12 BMatP= 4.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-05 0.115D-03-0.270D-03-0.482D-03-0.769D-03-0.117D-02
 Coeff-Com:  0.546D-02 0.229D-02-0.556D-02-0.151D-01-0.286D-02 0.760D-01
 Coeff-Com:  0.716D-01-0.161D+00-0.135D+00 0.112D+00 0.106D+01
 Coeff:     -0.139D-05 0.115D-03-0.270D-03-0.482D-03-0.769D-03-0.117D-02
 Coeff:      0.546D-02 0.229D-02-0.556D-02-0.151D-01-0.286D-02 0.760D-01
 Coeff:      0.716D-01-0.161D+00-0.135D+00 0.112D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=1.95D-05 DE= 2.82D-11 OVMax= 4.26D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.13D-08    CP:  1.02D+00  1.08D+00  1.02D+00  6.80D-01  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  1.33D+00
                    CP:  1.62D+00  2.49D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.98D+00  1.35D+00
 E= -2747.59219750697     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 2.83D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59219750697     IErMin=18 ErrMin= 2.83D-08
 ErrMax= 2.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 5.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.507D-06-0.328D-03 0.145D-02 0.175D-02-0.544D-03-0.117D-01
 Coeff-Com: -0.517D-02 0.136D-01 0.144D-01-0.140D-01-0.850D-01-0.241D-01
 Coeff-Com:  0.196D+00 0.359D-01-0.159D+00-0.270D+00 0.175D+00 0.113D+01
 Coeff:      0.507D-06-0.328D-03 0.145D-02 0.175D-02-0.544D-03-0.117D-01
 Coeff:     -0.517D-02 0.136D-01 0.144D-01-0.140D-01-0.850D-01-0.241D-01
 Coeff:      0.196D+00 0.359D-01-0.159D+00-0.270D+00 0.175D+00 0.113D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.67D-08 MaxDP=7.85D-06 DE=-1.16D-10 OVMax= 1.34D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.02D+00  1.08D+00  1.02D+00  6.80D-01  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  1.33D+00
                    CP:  1.63D+00  2.49D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  2.06D+00  1.53D+00  1.43D+00
 E= -2747.59219750686     Delta-E=        0.000000000111 Rises=F Damp=F
 DIIS: error= 1.70D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.59219750697     IErMin=19 ErrMin= 1.70D-08
 ErrMax= 1.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-13 BMatP= 1.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-06-0.874D-04 0.333D-03 0.433D-03 0.854D-04-0.193D-02
 Coeff-Com: -0.212D-02 0.187D-02 0.404D-02 0.690D-03-0.152D-01-0.196D-01
 Coeff-Com:  0.187D-01 0.415D-01 0.160D-02-0.728D-01-0.204D+00 0.199D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.410D-06-0.874D-04 0.333D-03 0.433D-03 0.854D-04-0.193D-02
 Coeff:     -0.212D-02 0.187D-02 0.404D-02 0.690D-03-0.152D-01-0.196D-01
 Coeff:      0.187D-01 0.415D-01 0.160D-02-0.728D-01-0.204D+00 0.199D+00
 Coeff:      0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=1.08D-06 DE= 1.11D-10 OVMax= 5.93D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.50D-09    CP:  1.02D+00  1.08D+00  1.02D+00  6.80D-01  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  1.33D+00
                    CP:  1.64D+00  2.50D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  2.10D+00  1.58D+00  1.49D+00  1.53D+00
 E= -2747.59219750697     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59219750697     IErMin=20 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 5.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-07 0.718D-04-0.330D-03-0.390D-03 0.172D-03 0.288D-02
 Coeff-Com:  0.909D-03-0.345D-02-0.305D-02 0.435D-02 0.205D-01 0.219D-02
 Coeff-Com: -0.530D-01 0.101D-02 0.475D-01 0.601D-01-0.107D+00-0.285D+00
 Coeff-Com:  0.292D+00 0.102D+01
 Coeff:     -0.375D-07 0.718D-04-0.330D-03-0.390D-03 0.172D-03 0.288D-02
 Coeff:      0.909D-03-0.345D-02-0.305D-02 0.435D-02 0.205D-01 0.219D-02
 Coeff:     -0.530D-01 0.101D-02 0.475D-01 0.601D-01-0.107D+00-0.285D+00
 Coeff:      0.292D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=2.27D-06 DE=-1.15D-10 OVMax= 2.91D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59219750690     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 1.30D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59219750697     IErMin=20 ErrMin= 1.30D-08
 ErrMax= 1.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 2.15D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.449D-04-0.190D-03-0.235D-03 0.255D-04 0.138D-02 0.868D-03
 Coeff-Com: -0.153D-02-0.202D-02 0.104D-02 0.102D-01 0.668D-02-0.209D-01
 Coeff-Com: -0.117D-01 0.128D-01 0.372D-01 0.331D-01-0.138D+00-0.237D+00
 Coeff-Com:  0.274D+00 0.103D+01
 Coeff:      0.449D-04-0.190D-03-0.235D-03 0.255D-04 0.138D-02 0.868D-03
 Coeff:     -0.153D-02-0.202D-02 0.104D-02 0.102D-01 0.668D-02-0.209D-01
 Coeff:     -0.117D-01 0.128D-01 0.372D-01 0.331D-01-0.138D+00-0.237D+00
 Coeff:      0.274D+00 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=3.17D-06 DE= 6.82D-11 OVMax= 2.57D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.23D-08    CP:  1.00D+00
 E= -2747.59219750699     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 1.09D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59219750699     IErMin=20 ErrMin= 1.09D-08
 ErrMax= 1.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-14 BMatP= 1.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-04 0.770D-05-0.885D-04-0.397D-03 0.232D-03 0.587D-03
 Coeff-Com:  0.961D-04-0.152D-02-0.405D-02 0.204D-02 0.137D-01-0.377D-02
 Coeff-Com: -0.154D-01-0.176D-01 0.484D-01 0.115D+00-0.124D+00-0.535D+00
 Coeff-Com: -0.164D+00 0.169D+01
 Coeff:      0.145D-04 0.770D-05-0.885D-04-0.397D-03 0.232D-03 0.587D-03
 Coeff:      0.961D-04-0.152D-02-0.405D-02 0.204D-02 0.137D-01-0.377D-02
 Coeff:     -0.154D-01-0.176D-01 0.484D-01 0.115D+00-0.124D+00-0.535D+00
 Coeff:     -0.164D+00 0.169D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=2.48D-06 DE=-8.55D-11 OVMax= 3.85D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.42D-09    CP:  1.00D+00  1.92D+00
 E= -2747.59219750682     Delta-E=        0.000000000165 Rises=F Damp=F
 DIIS: error= 8.09D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59219750699     IErMin=20 ErrMin= 8.09D-09
 ErrMax= 8.09D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-14 BMatP= 6.74D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.52D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.59D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.70D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.88D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.91D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.285D-04 0.412D-04-0.231D-03-0.100D-02-0.151D-02 0.357D-02
 Coeff-Com:  0.381D-02-0.371D-02-0.387D-01 0.416D-02 0.206D+00 0.850D-01
 Coeff-Com: -0.640D+00-0.768D+00 0.215D+01
 Coeff:      0.285D-04 0.412D-04-0.231D-03-0.100D-02-0.151D-02 0.357D-02
 Coeff:      0.381D-02-0.371D-02-0.387D-01 0.416D-02 0.206D+00 0.850D-01
 Coeff:     -0.640D+00-0.768D+00 0.215D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.69D-08 MaxDP=3.05D-06 DE= 1.65D-10 OVMax= 4.85D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.00D+00  2.86D+00  2.87D+00
 E= -2747.59219750680     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 4.26D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.59219750699     IErMin=16 ErrMin= 4.26D-09
 ErrMax= 4.26D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-14 BMatP= 3.73D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.74D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.195D-03 0.389D-03-0.130D-02-0.350D-02 0.391D-02 0.564D-02
 Coeff-Com:  0.948D-03-0.363D-01-0.357D-01 0.142D+00 0.266D+00-0.175D+00
 Coeff-Com: -0.112D+01 0.774D+00 0.117D+01
 Coeff:      0.195D-03 0.389D-03-0.130D-02-0.350D-02 0.391D-02 0.564D-02
 Coeff:      0.948D-03-0.363D-01-0.357D-01 0.142D+00 0.266D+00-0.175D+00
 Coeff:     -0.112D+01 0.774D+00 0.117D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.72D-08 MaxDP=1.99D-06 DE= 2.82D-11 OVMax= 3.15D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.80D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.57D+00
 E= -2747.59219750696     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 1.56D-09 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.59219750699     IErMin=16 ErrMin= 1.56D-09
 ErrMax= 1.56D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-15 BMatP= 1.52D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.79D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.122D-03 0.336D-03-0.266D-03-0.999D-03-0.767D-04 0.314D-02
 Coeff-Com:  0.791D-02-0.159D-01-0.483D-01 0.487D-01 0.208D+00-0.488D-01
 Coeff-Com: -0.592D+00 0.344D+00 0.109D+01
 Coeff:      0.122D-03 0.336D-03-0.266D-03-0.999D-03-0.767D-04 0.314D-02
 Coeff:      0.791D-02-0.159D-01-0.483D-01 0.487D-01 0.208D+00-0.488D-01
 Coeff:     -0.592D+00 0.344D+00 0.109D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.02D-09 MaxDP=1.03D-06 DE=-1.66D-10 OVMax= 1.55D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.91D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.62D+00  1.58D+00
 E= -2747.59219750691     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 4.96D-10 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.59219750699     IErMin=16 ErrMin= 4.96D-10
 ErrMax= 4.96D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-16 BMatP= 3.57D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.12D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.151D-03 0.259D-03-0.493D-03-0.639D-03 0.422D-03 0.546D-02
 Coeff-Com:  0.871D-03-0.272D-01-0.181D-01 0.704D-01 0.120D+00-0.241D+00
 Coeff-Com: -0.602D-01 0.247D+00 0.903D+00
 Coeff:      0.151D-03 0.259D-03-0.493D-03-0.639D-03 0.422D-03 0.546D-02
 Coeff:      0.871D-03-0.272D-01-0.181D-01 0.704D-01 0.120D+00-0.241D+00
 Coeff:     -0.602D-01 0.247D+00 0.903D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.66D-09 MaxDP=2.58D-07 DE= 5.09D-11 OVMax= 3.14D-08

 Error on total polarization charges =  0.01418
 SCF Done:  E(UBHandHLYP) =  -2747.59219751     A.U. after   26 cycles
            NFock= 26  Conv=0.17D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739162551926D+03 PE=-9.647189835531D+03 EE= 2.590540424768D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Jul 13 13:39:43 2021, MaxMem=  4294967296 cpu:      3683.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13129896D+03


 **** Warning!!: The largest beta MO coefficient is  0.13060227D+03

 Leave Link  801 at Tue Jul 13 13:39:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 13 13:39:44 2021, MaxMem=  4294967296 cpu:        10.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 13 13:39:44 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 13 13:44:09 2021, MaxMem=  4294967296 cpu:      4196.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 5.48D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.42D-01 1.55D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-03 5.51D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-05 5.41D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.47D-07 3.90D-05.
     79 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-09 5.27D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.62D-11 4.65D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.67D-13 2.42D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.76D-15 3.11D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.98D-15 4.87D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.87 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 13 14:01:40 2021, MaxMem=  4294967296 cpu:     16766.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Tue Jul 13 14:01:49 2021, MaxMem=  4294967296 cpu:       141.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 13 14:01:49 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 13 14:05:22 2021, MaxMem=  4294967296 cpu:      3392.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.41482973D+00-5.81464932D+00 2.32204692D+00
 Polarizability= 1.76045960D+02-6.79270292D+00 1.48941908D+02
                -3.60495479D+00-1.77402938D+00 1.42619334D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000030182    0.000113594    0.000069539
      2        6          -0.000003208   -0.000043812   -0.000017987
      3        6          -0.000007166    0.000004995   -0.000068060
      4        1           0.000010046    0.000028994   -0.000024854
      5        1           0.000006536   -0.000034409    0.000060730
      6        1          -0.000043305   -0.000069752   -0.000065759
      7        7          -0.000039452   -0.000011836   -0.000009300
      8        1           0.000014000   -0.000097769    0.000006594
      9        1          -0.000018835    0.000014564   -0.000012773
     10        1          -0.000002244   -0.000020430    0.000025060
     11        8          -0.000005873   -0.000008283   -0.000012324
     12        1           0.000053519    0.000092738    0.000031342
     13        8          -0.000068050    0.000046772   -0.000042761
     14       29           0.000133033   -0.000012068    0.000019748
     15       17          -0.000038398   -0.000009097   -0.000001402
     16        6          -0.000021935    0.000155288   -0.000002673
     17        6          -0.000019028   -0.000047140   -0.000004029
     18        6           0.000004353    0.000020395    0.000005623
     19        1           0.000002681    0.000003658    0.000008251
     20        1          -0.000010243   -0.000010600    0.000007991
     21        1           0.000012427   -0.000009499    0.000023380
     22        7           0.000006952   -0.000043337   -0.000034936
     23        1          -0.000012285   -0.000005768   -0.000012178
     24        1           0.000040808    0.000003896    0.000043026
     25        1           0.000038101   -0.000022715   -0.000017663
     26        8          -0.000017827   -0.000012395   -0.000014563
     27        1          -0.000000903   -0.000017515    0.000008053
     28        8          -0.000043886   -0.000008469    0.000031927
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000155288 RMS     0.000040803
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 13 14:05:22 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000246671 RMS     0.000047136
 Search for a local minimum.
 Step number   6 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47136D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.31D-05 DEPred=-5.82D-05 R= 7.39D-01
 TightC=F SS=  1.41D+00  RLast= 1.62D-01 DXNew= 7.1352D-01 4.8576D-01
 Trust test= 7.39D-01 RLast= 1.62D-01 DXMaxT set to 4.86D-01
 ITU=  1  0 -1  1  1  0
     Eigenvalues ---    0.00096   0.00180   0.00275   0.00278   0.00302
     Eigenvalues ---    0.00318   0.00483   0.01161   0.01398   0.01581
     Eigenvalues ---    0.01915   0.02109   0.02374   0.02828   0.03544
     Eigenvalues ---    0.03669   0.03879   0.04021   0.04398   0.04523
     Eigenvalues ---    0.04650   0.04772   0.04794   0.04873   0.04901
     Eigenvalues ---    0.05105   0.05276   0.05515   0.05729   0.05799
     Eigenvalues ---    0.06138   0.06262   0.07268   0.08570   0.09550
     Eigenvalues ---    0.10531   0.10934   0.12344   0.13365   0.13522
     Eigenvalues ---    0.13958   0.14153   0.15678   0.15991   0.16418
     Eigenvalues ---    0.16938   0.17491   0.18356   0.20082   0.20908
     Eigenvalues ---    0.24634   0.24979   0.26055   0.29338   0.30450
     Eigenvalues ---    0.31194   0.33890   0.34099   0.35936   0.36154
     Eigenvalues ---    0.36191   0.36288   0.36312   0.36452   0.36756
     Eigenvalues ---    0.37086   0.37299   0.47195   0.47371   0.47697
     Eigenvalues ---    0.47824   0.49685   0.51497   0.55240   0.55681
     Eigenvalues ---    0.71540   0.82914   0.89478
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5
 RFO step:  Lambda=-1.33667997D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  4.31D-05 SmlDif=  1.00D-05
 RMS Error=  0.2504199648D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.93638    0.06362
 Iteration  1 RMS(Cart)=  0.00976905 RMS(Int)=  0.00002864
 Iteration  2 RMS(Cart)=  0.00004744 RMS(Int)=  0.00000537
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000537
 ITry= 1 IFail=0 DXMaxC= 4.16D-02 DCOld= 1.00D+10 DXMaxT= 4.86D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85756  -0.00001   0.00005   0.00003   0.00008   2.85764
    R2        2.46037   0.00001   0.00004  -0.00002   0.00003   2.46039
    R3        2.30438   0.00004   0.00004   0.00003   0.00008   2.30447
    R4        2.88791  -0.00009   0.00002  -0.00010  -0.00008   2.88783
    R5        2.77882   0.00002   0.00011   0.00003   0.00014   2.77896
    R6        2.05276   0.00009  -0.00001   0.00015   0.00015   2.05290
    R7        2.04962  -0.00003   0.00001  -0.00008  -0.00007   2.04955
    R8        2.05127  -0.00002   0.00003  -0.00008  -0.00004   2.05123
    R9        2.04873  -0.00002  -0.00001  -0.00002  -0.00004   2.04870
   R10        1.91109  -0.00001   0.00004  -0.00009  -0.00005   1.91104
   R11        1.90847   0.00003  -0.00002   0.00005   0.00004   1.90851
   R12        3.92761   0.00000  -0.00020  -0.00089  -0.00110   3.92651
   R13        1.81497   0.00001   0.00000  -0.00001  -0.00001   1.81495
   R14        3.81053  -0.00003  -0.00003  -0.00140  -0.00143   3.80910
   R15        4.29443   0.00000  -0.00006   0.00023   0.00017   4.29460
   R16        3.85121   0.00000   0.00028  -0.00024   0.00004   3.85125
   R17        2.85998  -0.00008  -0.00003  -0.00015  -0.00019   2.85980
   R18        2.47570   0.00003  -0.00001   0.00021   0.00020   2.47590
   R19        2.29192  -0.00005   0.00002  -0.00010  -0.00008   2.29185
   R20        2.87556   0.00000   0.00003  -0.00010  -0.00007   2.87550
   R21        2.78391   0.00007  -0.00005   0.00007   0.00002   2.78392
   R22        2.05569   0.00001   0.00000   0.00000   0.00000   2.05569
   R23        2.04717   0.00000   0.00000   0.00000   0.00000   2.04717
   R24        2.05004   0.00000   0.00000  -0.00001  -0.00001   2.05003
   R25        2.05311   0.00001   0.00001   0.00005   0.00006   2.05317
   R26        1.90884   0.00002  -0.00001   0.00007   0.00006   1.90890
   R27        1.91173   0.00000  -0.00002   0.00001  -0.00001   1.91172
   R28        1.81940   0.00001   0.00000   0.00001   0.00002   1.81942
    A1        2.09221  -0.00006  -0.00001  -0.00038  -0.00040   2.09181
    A2        2.11569   0.00004   0.00011   0.00060   0.00070   2.11640
    A3        2.07477   0.00002  -0.00009  -0.00018  -0.00028   2.07449
    A4        1.92099  -0.00010   0.00002   0.00039   0.00041   1.92140
    A5        1.86581   0.00003   0.00022   0.00045   0.00067   1.86647
    A6        1.89839   0.00004  -0.00009  -0.00085  -0.00094   1.89746
    A7        1.93728   0.00005  -0.00010   0.00064   0.00054   1.93782
    A8        1.91039  -0.00001   0.00011  -0.00020  -0.00009   1.91030
    A9        1.93025   0.00000  -0.00015  -0.00045  -0.00061   1.92964
   A10        1.90211   0.00006   0.00006   0.00025   0.00030   1.90241
   A11        1.93577   0.00006  -0.00006   0.00013   0.00007   1.93584
   A12        1.94102  -0.00015   0.00007  -0.00018  -0.00012   1.94091
   A13        1.90313  -0.00005   0.00001  -0.00013  -0.00012   1.90300
   A14        1.88382   0.00003  -0.00007  -0.00006  -0.00013   1.88369
   A15        1.89695   0.00005   0.00000  -0.00001  -0.00002   1.89693
   A16        1.92029   0.00004   0.00000   0.00004   0.00005   1.92034
   A17        1.91218   0.00000  -0.00014   0.00004  -0.00009   1.91209
   A18        1.93856  -0.00004  -0.00008   0.00142   0.00133   1.93989
   A19        1.85209  -0.00001  -0.00010   0.00012   0.00001   1.85210
   A20        1.86432  -0.00001   0.00102  -0.00223  -0.00121   1.86312
   A21        1.97358   0.00003  -0.00066   0.00047  -0.00018   1.97340
   A22        1.98703   0.00000   0.00025  -0.00001   0.00024   1.98727
   A23        2.03120  -0.00006  -0.00013   0.00047   0.00034   2.03154
   A24        1.39218   0.00005   0.00014   0.00037   0.00052   1.39270
   A25        2.75633   0.00007  -0.00011   0.00859   0.00849   2.76482
   A26        1.68623  -0.00003  -0.00027  -0.00132  -0.00160   1.68463
   A27        1.63518  -0.00004   0.00056  -0.00153  -0.00092   1.63426
   A28        1.62013  -0.00003  -0.00047  -0.00023  -0.00071   1.61942
   A29        1.98598   0.00004  -0.00008   0.00033   0.00026   1.98623
   A30        2.14804  -0.00001   0.00006  -0.00019  -0.00013   2.14790
   A31        2.14842  -0.00002   0.00002  -0.00011  -0.00009   2.14833
   A32        1.98557   0.00001  -0.00020   0.00061   0.00041   1.98598
   A33        1.88689   0.00003   0.00006  -0.00057  -0.00052   1.88638
   A34        1.82852  -0.00001   0.00012  -0.00017  -0.00006   1.82846
   A35        1.97587  -0.00005  -0.00008   0.00007   0.00000   1.97587
   A36        1.91117   0.00000   0.00005   0.00001   0.00006   1.91123
   A37        1.86650   0.00003   0.00008   0.00000   0.00008   1.86658
   A38        1.92835   0.00000   0.00004  -0.00008  -0.00004   1.92832
   A39        1.90868   0.00001   0.00001   0.00008   0.00009   1.90878
   A40        1.94107   0.00000  -0.00009   0.00017   0.00008   1.94115
   A41        1.89303  -0.00001   0.00002  -0.00013  -0.00011   1.89291
   A42        1.89469   0.00001   0.00001   0.00005   0.00006   1.89475
   A43        1.89711  -0.00001   0.00001  -0.00010  -0.00009   1.89703
   A44        1.95510   0.00025  -0.00008   0.00078   0.00070   1.95580
   A45        1.89555  -0.00011   0.00000  -0.00005  -0.00005   1.89551
   A46        1.94626  -0.00007   0.00020  -0.00090  -0.00070   1.94557
   A47        1.90297  -0.00004  -0.00001   0.00032   0.00031   1.90328
   A48        1.91057  -0.00007  -0.00013  -0.00001  -0.00014   1.91043
   A49        1.84991   0.00004   0.00001  -0.00017  -0.00016   1.84975
   A50        1.92217   0.00001   0.00004  -0.00017  -0.00013   1.92204
   A51        3.07842   0.00002  -0.00013  -0.00095  -0.00108   3.07734
   A52        3.29820  -0.00011  -0.00022  -0.00439  -0.00461   3.29358
    D1        1.32233  -0.00009  -0.00191  -0.00857  -0.01048   1.31185
    D2       -2.85522  -0.00007  -0.00189  -0.00729  -0.00918  -2.86440
    D3       -0.77054  -0.00004  -0.00200  -0.00804  -0.01004  -0.78057
    D4       -1.78446  -0.00008  -0.00199  -0.00956  -0.01154  -1.79600
    D5        0.32118  -0.00007  -0.00197  -0.00828  -0.01025   0.31093
    D6        2.40586  -0.00003  -0.00208  -0.00903  -0.01110   2.39476
    D7        0.08902  -0.00009  -0.00091  -0.00331  -0.00421   0.08480
    D8       -3.08657  -0.00009  -0.00083  -0.00233  -0.00316  -3.08972
    D9       -0.06912   0.00006   0.00223   0.00400   0.00623  -0.06289
   D10        3.10694   0.00006   0.00215   0.00303   0.00518   3.11211
   D11       -3.11228   0.00002   0.00061   0.00092   0.00153  -3.11075
   D12        1.07562   0.00001   0.00060   0.00084   0.00144   1.07706
   D13       -1.03761   0.00001   0.00060   0.00089   0.00149  -1.03612
   D14        1.10883   0.00002   0.00039  -0.00029   0.00011   1.10894
   D15       -0.98645   0.00001   0.00038  -0.00036   0.00002  -0.98643
   D16       -3.09968   0.00001   0.00038  -0.00031   0.00007  -3.09961
   D17       -1.02671   0.00000   0.00058  -0.00001   0.00057  -1.02613
   D18       -3.12199  -0.00001   0.00057  -0.00008   0.00049  -3.12151
   D19        1.04797  -0.00001   0.00057  -0.00003   0.00054   1.04850
   D20        1.66487   0.00004   0.00197   0.00612   0.00808   1.67295
   D21       -2.58853   0.00005   0.00176   0.00631   0.00808  -2.58046
   D22       -0.39571   0.00006   0.00076   0.00797   0.00873  -0.38698
   D23       -2.52309  -0.00004   0.00206   0.00724   0.00930  -2.51379
   D24       -0.49331  -0.00002   0.00186   0.00744   0.00930  -0.48401
   D25        1.69951  -0.00002   0.00085   0.00909   0.00995   1.70946
   D26       -0.39912  -0.00002   0.00203   0.00712   0.00915  -0.38998
   D27        1.63066  -0.00001   0.00182   0.00731   0.00914   1.63980
   D28       -2.45971   0.00000   0.00082   0.00897   0.00979  -2.44992
   D29        0.30608  -0.00003   0.00012  -0.00518  -0.00506   0.30102
   D30       -0.99005   0.00001  -0.00189   0.00574   0.00385  -0.98620
   D31       -2.99211   0.00009   0.00034  -0.00079  -0.00045  -2.99256
   D32       -1.78810  -0.00005  -0.00047  -0.00466  -0.00513  -1.79323
   D33       -3.08423  -0.00001  -0.00248   0.00625   0.00379  -3.08045
   D34        1.19689   0.00007  -0.00025  -0.00027  -0.00052   1.19638
   D35        2.46422  -0.00004  -0.00061  -0.00368  -0.00429   2.45993
   D36        1.16809  -0.00001  -0.00262   0.00724   0.00462   1.17271
   D37       -0.83397   0.00007  -0.00039   0.00071   0.00032  -0.83365
   D38       -0.13769  -0.00002  -0.00129   0.00084  -0.00045  -0.13814
   D39        2.63299   0.00005  -0.00162   0.01031   0.00869   2.64168
   D40       -2.28730  -0.00001  -0.00073   0.00156   0.00082  -2.28648
   D41        1.86701  -0.00004  -0.00068   0.00043  -0.00025   1.86676
   D42       -0.19366   0.00005  -0.00077   0.00254   0.00177  -0.19189
   D43       -2.19253   0.00002   0.00055   0.00116   0.00171  -2.19082
   D44        1.98780   0.00000   0.00061   0.00030   0.00091   1.98871
   D45       -0.04436   0.00005   0.00048   0.00106   0.00153  -0.04283
   D46        1.29790  -0.00003   0.00101  -0.00764  -0.00662   1.29128
   D47       -0.80496  -0.00006   0.00106  -0.00850  -0.00742  -0.81238
   D48       -2.83712   0.00000   0.00093  -0.00774  -0.00680  -2.84392
   D49        0.69566  -0.00003   0.00107  -0.00304  -0.00197   0.69369
   D50        2.90629  -0.00007   0.00086  -0.00295  -0.00209   2.90420
   D51       -1.39100  -0.00002   0.00104  -0.00328  -0.00224  -1.39324
   D52       -2.48642   0.00003   0.00120  -0.00228  -0.00108  -2.48750
   D53       -0.27580  -0.00001   0.00100  -0.00219  -0.00119  -0.27699
   D54        1.71010   0.00004   0.00118  -0.00252  -0.00134   1.70876
   D55        3.08020   0.00006  -0.00002   0.00194   0.00191   3.08211
   D56       -0.02089   0.00000  -0.00016   0.00118   0.00102  -0.01987
   D57       -1.04028   0.00001  -0.00032   0.00237   0.00206  -1.03822
   D58       -3.12271   0.00001  -0.00037   0.00253   0.00216  -3.12055
   D59        1.06509   0.00002  -0.00034   0.00250   0.00216   1.06725
   D60        3.07968   0.00000  -0.00017   0.00260   0.00243   3.08211
   D61        0.99726   0.00001  -0.00022   0.00276   0.00254   0.99979
   D62       -1.09813   0.00001  -0.00019   0.00272   0.00253  -1.09560
   D63        0.99883   0.00000  -0.00026   0.00254   0.00228   1.00111
   D64       -1.08360   0.00000  -0.00032   0.00270   0.00239  -1.08121
   D65        3.10420   0.00001  -0.00028   0.00266   0.00238   3.10658
   D66        0.60588   0.00005  -0.00069   0.00409   0.00340   0.60928
   D67        2.70442   0.00003  -0.00074   0.00474   0.00400   2.70842
   D68       -1.56232   0.00002  -0.00080   0.00471   0.00391  -1.55841
   D69        2.82213   0.00004  -0.00096   0.00449   0.00353   2.82567
   D70       -1.36251   0.00003  -0.00102   0.00515   0.00413  -1.35838
   D71        0.65394   0.00001  -0.00107   0.00511   0.00404   0.65797
   D72       -1.35468   0.00003  -0.00089   0.00456   0.00367  -1.35101
   D73        0.74387   0.00001  -0.00094   0.00521   0.00427   0.74813
   D74        2.76031   0.00000  -0.00100   0.00517   0.00417   2.76448
         Item               Value     Threshold  Converged?
 Maximum Force            0.000247     0.000450     YES
 RMS     Force            0.000047     0.000300     YES
 Maximum Displacement     0.041562     0.001800     NO 
 RMS     Displacement     0.009771     0.001200     NO 
 Predicted change in Energy=-4.806010D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 13 14:05:23 2021, MaxMem=  4294967296 cpu:        16.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.658356   -0.354765   -0.734218
      2          6           0        2.672767   -0.888298    0.680661
      3          6           0        3.574080   -0.021676    1.559253
      4          1           0        3.596345   -0.437471    2.560715
      5          1           0        3.204130    0.997666    1.607315
      6          1           0        4.590389   -0.004915    1.182214
      7          7           0        1.283620   -0.862565    1.162494
      8          1           0        3.052570   -1.905982    0.665604
      9          1           0        0.854910   -1.769125    1.031932
     10          1           0        1.274047   -0.688552    2.157284
     11          8           0        3.685236   -0.549228   -1.510663
     12          1           0        4.367401   -1.102082   -1.121520
     13          8           0        1.713422    0.289029   -1.158178
     14         29           0        0.142149    0.500118    0.086631
     15         17           0       -0.482027    2.494657   -0.806098
     16          6           0       -2.332105   -0.877813   -0.616718
     17          6           0       -2.726212    0.070420    0.494917
     18          6           0       -3.870194   -0.438921    1.359373
     19          1           0       -4.754347   -0.608405    0.756782
     20          1           0       -4.106907    0.301832    2.115752
     21          1           0       -3.605241   -1.369279    1.854039
     22          7           0       -1.515414    0.397236    1.267863
     23          1           0       -3.033209    0.981629   -0.013819
     24          1           0       -1.644501    1.290979    1.720582
     25          1           0       -1.398360   -0.277753    2.012246
     26          8           0       -3.349985   -1.462238   -1.198930
     27          1           0       -3.044121   -2.010129   -1.929161
     28          8           0       -1.182937   -1.047815   -0.965111
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512201   0.000000
     3  C    2.491889   1.528176   0.000000
     4  H    3.426843   2.142626   1.084577   0.000000
     5  H    2.758571   2.167463   1.085464   1.767037   0.000000
     6  H    2.743694   2.170068   1.084123   1.753709   1.762837
     7  N    2.396931   1.470563   2.471987   2.735768   2.710477
     8  H    2.126307   1.086350   2.149696   2.458387   3.056299
     9  H    2.893461   2.050329   3.274985   3.409684   3.674919
    10  H    3.223122   2.043705   2.468302   2.370414   2.621262
    11  O    1.301984   2.437614   3.116897   4.073881   3.513706
    12  H    1.905078   2.483012   2.997195   3.820352   3.634375
    13  O    1.219472   2.384905   3.308024   4.231237   3.220610
    14  Cu   2.781352   2.946965   3.770814   4.351050   3.454818
    15  Cl   4.241034   4.858761   5.327178   6.046976   4.653310
    16  C    5.019172   5.170304   6.352231   6.740660   6.254090
    17  C    5.539416   5.486585   6.390225   6.670847   6.104602
    18  C    6.856543   6.593400   7.458637   7.562567   7.222972
    19  H    7.565420   7.432776   8.387545   8.545025   8.163347
    20  H    7.370362   7.031350   7.707912   7.751429   7.361655
    21  H    6.852807   6.404806   7.310649   7.295923   7.213240
    22  N    4.689796   4.420211   5.115012   5.338378   4.769679
    23  H    5.890571   6.044592   6.865672   7.252107   6.444589
    24  H    5.220067   4.946665   5.383557   5.582099   4.858815
    25  H    4.899586   4.326657   4.999594   5.027266   4.793076
    26  O    6.127203   6.335283   7.591144   7.964708   7.542053
    27  H    6.056927   6.383767   7.741031   8.168723   7.784223
    28  O    3.910135   4.195290   5.482206   5.970385   5.481580
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.416237   0.000000
     8  H    2.499166   2.113008   0.000000
     9  H    4.133863   1.011281   2.232181   0.000000
    10  H    3.523669   1.009941   2.621143   1.615467   0.000000
    11  O    2.892604   3.607174   2.641436   3.995457   4.391705
    12  H    2.561384   3.844971   2.359841   4.173714   4.526633
    13  O    3.720320   2.626103   3.152391   3.125639   3.484395
    14  Cu   4.608926   2.077822   3.820351   2.559509   2.642298
    15  Cl   5.994218   4.273617   5.833087   4.831727   4.690229
    16  C    7.205486   4.029800   5.629938   3.697235   4.553596
    17  C    7.349197   4.170715   6.109797   4.061619   4.397906
    18  C    8.473560   5.174943   7.110432   4.919682   5.211736
    19  H    9.373862   6.056917   7.914542   5.734697   6.189457
    20  H    8.752631   5.596633   7.631218   5.484812   5.471495
    21  H    8.335538   4.963462   6.784311   4.552877   4.935869
    22  N    6.119631   3.071285   5.151117   3.219817   3.122675
    23  H    7.779653   4.839398   6.770274   4.876239   5.104473
    24  H    6.390856   3.677378   5.778929   4.010677   3.553474
    25  H    6.052149   2.873517   4.927002   2.874445   2.707684
    26  O    8.416838   5.235095   6.683270   4.769913   5.765799
    27  H    8.484531   5.441008   6.626710   4.901897   6.090335
    28  O    6.247394   3.262655   4.619004   2.943006   3.989385
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960432   0.000000
    13  O    2.171398   2.996688   0.000000
    14  Cu   4.025660   4.677546   2.015690   0.000000
    15  Cl   5.208428   6.045906   3.131893   2.272607   0.000000
    16  C    6.092249   6.722240   4.245113   2.918103   3.851260
    17  C    6.746330   7.369327   4.742453   2.928964   3.550482
    18  C    8.082932   8.628592   6.168042   4.312837   4.977431
    19  H    8.739071   9.326201   6.804741   5.064938   5.506751
    20  H    8.636705   9.179587   6.677950   4.712868   5.146401
    21  H    8.071230   8.514010   6.333373   4.545471   5.635671
    22  N    5.971830   6.524157   4.040144   2.037991   3.125440
    23  H    7.051352   7.767746   4.931506   3.213229   3.070096
    24  H    6.498723   7.067337   4.535065   2.547033   3.030560
    25  H    6.190923   6.613926   4.478394   2.585778   4.058199
    26  O    7.101063   7.726173   5.357862   4.206959   4.902705
    27  H    6.898812   7.510492   5.339920   4.529578   5.302706
    28  O    4.923954   5.552807   3.195828   2.293056   3.614646
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513340   0.000000
    18  C    2.542298   1.521647   0.000000
    19  H    2.797559   2.154695   1.083314   0.000000
    20  H    3.465238   2.141723   1.084830   1.759122   0.000000
    21  H    2.822596   2.166250   1.086489   1.761632   1.764305
    22  N    2.417515   1.473189   2.500505   3.429754   2.728343
    23  H    2.076669   1.087824   2.145732   2.466648   2.479925
    24  H    3.261813   2.040127   2.841960   3.769312   2.682912
    25  H    2.853664   2.046143   2.561675   3.598357   2.771797
    26  O    1.310192   2.367963   2.804052   2.554618   3.830403
    27  H    1.873931   3.210282   3.737051   3.479080   4.778703
    28  O    1.212793   2.400797   3.604904   3.989106   4.456777
                   21         22         23         24         25
    21  H    0.000000
    22  N    2.798492   0.000000
    23  H    3.056612   2.070731   0.000000
    24  H    3.307459   1.010146   2.243291   0.000000
    25  H    2.467140   1.011641   2.892008   1.614489   0.000000
    26  O    3.065031   3.592821   2.734468   4.360324   3.939986
    27  H    3.877905   4.284077   3.552361   5.116334   4.609159
    28  O    3.730751   2.680463   2.906390   3.591092   3.082864
                   26         27         28
    26  O    0.000000
    27  H    0.962796   0.000000
    28  O    2.218674   2.306393   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.75D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.665817   -0.161491   -0.786198
      2          6           0        2.648001   -1.185753    0.326152
      3          6           0        3.538121   -0.723869    1.479267
      4          1           0        3.537285   -1.484403    2.252503
      5          1           0        3.174972    0.208701    1.899586
      6          1           0        4.561841   -0.581952    1.151885
      7          7           0        1.249758   -1.322086    0.760759
      8          1           0        3.020355   -2.129274   -0.062792
      9          1           0        0.816922   -2.107675    0.293650
     10          1           0        1.221666   -1.532752    1.748084
     11          8           0        3.706478   -0.066167   -1.562794
     12          1           0        4.376568   -0.734249   -1.398246
     13          8           0        1.734397    0.607736   -0.953105
     14         29           0        0.140255    0.360472    0.255439
     15         17           0       -0.450963    2.552945    0.164533
     16          6           0       -2.329792   -0.618376   -0.951231
     17          6           0       -2.738829   -0.149289    0.428205
     18          6           0       -3.903620   -0.928467    1.021124
     19          1           0       -4.776836   -0.847417    0.385126
     20          1           0       -4.149780   -0.521139    1.995981
     21          1           0       -3.655595   -1.980047    1.135668
     22          7           0       -1.541254   -0.152899    1.286160
     23          1           0       -3.028753    0.890406    0.292789
     24          1           0       -1.672607    0.508340    2.038425
     25          1           0       -1.444149   -1.058970    1.725504
     26          8           0       -3.340234   -0.927782   -1.725748
     27          1           0       -3.024008   -1.167056   -2.603088
     28          8           0       -1.175219   -0.662274   -1.319879
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8301386      0.3156982      0.2989863
 Leave Link  202 at Tue Jul 13 14:05:23 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.6749717034 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2174
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.45D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.07%
 GePol: Cavity surface area                          =    295.468 Ang**2
 GePol: Cavity volume                                =    305.645 Ang**3
 Leave Link  301 at Tue Jul 13 14:05:23 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.28D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 13 14:05:25 2021, MaxMem=  4294967296 cpu:        31.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 13 14:05:26 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6816.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999926   -0.012152    0.000064   -0.000406 Ang=  -1.39 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05714036334    
 Leave Link  401 at Tue Jul 13 14:05:32 2021, MaxMem=  4294967296 cpu:        85.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14178828.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for    974.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.81D-15 for   1446    742.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    138.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.33D-08 for   1654   1617.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.55D-15 for    124.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.92D-15 for   1688    138.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    145.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.17D-16 for   1827    820.
 E= -2747.59200297168    
 DIIS: error= 1.31D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59200297168     IErMin= 1 ErrMin= 1.31D-03
 ErrMax= 1.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 2.56D-03
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.464 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.464 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.55D-04 MaxDP=1.07D-01              OVMax= 3.13D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.46D-04    CP:  1.00D+00
 E= -2747.59220141498     Delta-E=       -0.000198443292 Rises=F Damp=F
 DIIS: error= 6.41D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59220141498     IErMin= 2 ErrMin= 6.41D-05
 ErrMax= 6.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 2.56D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-01 0.102D+01
 Coeff:     -0.205D-01 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.72D-05 MaxDP=6.32D-03 DE=-1.98D-04 OVMax= 1.03D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.75D-05    CP:  1.00D+00  1.04D+00
 E= -2747.59220907451     Delta-E=       -0.000007659532 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59220907451     IErMin= 3 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 1.39D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.617D-02 0.108D+00 0.898D+00
 Coeff:     -0.617D-02 0.108D+00 0.898D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.67D-05 MaxDP=3.64D-03 DE=-7.66D-06 OVMax= 3.92D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.02D-05    CP:  1.00D+00  1.07D+00  9.07D-01
 E= -2747.59220954976     Delta-E=       -0.000000475255 Rises=F Damp=F
 DIIS: error= 1.86D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59220954976     IErMin= 3 ErrMin= 1.63D-05
 ErrMax= 1.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 2.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.415D-04-0.120D+00 0.531D+00 0.589D+00
 Coeff:      0.415D-04-0.120D+00 0.531D+00 0.589D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=1.93D-03 DE=-4.75D-07 OVMax= 1.65D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.80D-06    CP:  1.00D+00  1.05D+00  1.07D+00  5.81D-01
 E= -2747.59220994674     Delta-E=       -0.000000396982 Rises=F Damp=F
 DIIS: error= 4.81D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59220994674     IErMin= 5 ErrMin= 4.81D-06
 ErrMax= 4.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 2.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.330D-03-0.556D-01 0.169D+00 0.239D+00 0.648D+00
 Coeff:      0.330D-03-0.556D-01 0.169D+00 0.239D+00 0.648D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.11D-06 MaxDP=7.71D-04 DE=-3.97D-07 OVMax= 7.03D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.47D-06    CP:  1.00D+00  1.05D+00  1.08D+00  6.76D-01  8.38D-01
 E= -2747.59220998776     Delta-E=       -0.000000041012 Rises=F Damp=F
 DIIS: error= 4.49D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59220998776     IErMin= 6 ErrMin= 4.49D-06
 ErrMax= 4.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 8.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-03 0.689D-02-0.645D-01-0.534D-01 0.279D+00 0.832D+00
 Coeff:      0.136D-03 0.689D-02-0.645D-01-0.534D-01 0.279D+00 0.832D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.52D-06 MaxDP=6.43D-04 DE=-4.10D-08 OVMax= 9.30D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.26D-06    CP:  1.00D+00  1.05D+00  1.09D+00  6.49D-01  1.12D+00
                    CP:  1.33D+00
 E= -2747.59221002373     Delta-E=       -0.000000035970 Rises=F Damp=F
 DIIS: error= 3.99D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59221002373     IErMin= 7 ErrMin= 3.99D-06
 ErrMax= 3.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 3.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.535D-04 0.213D-01-0.800D-01-0.101D+00-0.896D-01 0.319D+00
 Coeff-Com:  0.931D+00
 Coeff:     -0.535D-04 0.213D-01-0.800D-01-0.101D+00-0.896D-01 0.319D+00
 Coeff:      0.931D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.47D-06 MaxDP=4.11D-04 DE=-3.60D-08 OVMax= 1.06D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.00D+00  1.05D+00  1.09D+00  6.77D-01  1.26D+00
                    CP:  1.97D+00  1.35D+00
 E= -2747.59221005543     Delta-E=       -0.000000031704 Rises=F Damp=F
 DIIS: error= 3.45D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59221005543     IErMin= 8 ErrMin= 3.45D-06
 ErrMax= 3.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 1.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.816D-04 0.404D-02 0.361D-02-0.107D-01-0.158D+00-0.304D+00
 Coeff-Com:  0.322D+00 0.114D+01
 Coeff:     -0.816D-04 0.404D-02 0.361D-02-0.107D-01-0.158D+00-0.304D+00
 Coeff:      0.322D+00 0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.14D-06 MaxDP=4.83D-04 DE=-3.17D-08 OVMax= 1.33D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.13D-07    CP:  1.00D+00  1.06D+00  1.09D+00  6.65D-01  1.45D+00
                    CP:  2.65D+00  2.10D+00  2.24D+00
 E= -2747.59221008805     Delta-E=       -0.000000032620 Rises=F Damp=F
 DIIS: error= 2.88D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59221008805     IErMin= 9 ErrMin= 2.88D-06
 ErrMax= 2.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-09 BMatP= 1.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.621D-04-0.341D-01 0.133D+00 0.164D+00 0.984D-01-0.649D+00
 Coeff-Com: -0.143D+01 0.414D+00 0.231D+01
 Coeff:      0.621D-04-0.341D-01 0.133D+00 0.164D+00 0.984D-01-0.649D+00
 Coeff:     -0.143D+01 0.414D+00 0.231D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.18D-05 MaxDP=1.24D-03 DE=-3.26D-08 OVMax= 3.56D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.31D-06    CP:  1.00D+00  1.06D+00  1.09D+00  6.87D-01  1.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.54D+00
 E= -2747.59221014403     Delta-E=       -0.000000055982 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59221014403     IErMin=10 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 7.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.659D-04-0.172D-01 0.565D-01 0.783D-01 0.116D+00-0.142D+00
 Coeff-Com: -0.790D+00-0.323D+00 0.100D+01 0.102D+01
 Coeff:      0.659D-04-0.172D-01 0.565D-01 0.783D-01 0.116D+00-0.142D+00
 Coeff:     -0.790D+00-0.323D+00 0.100D+01 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.28D-06 MaxDP=6.51D-04 DE=-5.60D-08 OVMax= 1.85D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.42D-07    CP:  1.00D+00  1.06D+00  1.10D+00  6.96D-01  1.91D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
 E= -2747.59221015473     Delta-E=       -0.000000010698 Rises=F Damp=F
 DIIS: error= 3.54D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59221015473     IErMin=11 ErrMin= 3.54D-07
 ErrMax= 3.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 2.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.579D-05 0.228D-02-0.121D-01-0.123D-01 0.104D-01 0.998D-01
 Coeff-Com:  0.733D-01-0.171D+00-0.207D+00 0.289D+00 0.928D+00
 Coeff:      0.579D-05 0.228D-02-0.121D-01-0.123D-01 0.104D-01 0.998D-01
 Coeff:      0.733D-01-0.171D+00-0.207D+00 0.289D+00 0.928D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=1.52D-04 DE=-1.07D-08 OVMax= 4.14D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.00D+00  1.06D+00  1.10D+00  7.01D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.17D+00
 E= -2747.59221015544     Delta-E=       -0.000000000708 Rises=F Damp=F
 DIIS: error= 3.44D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59221015544     IErMin=12 ErrMin= 3.44D-07
 ErrMax= 3.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-11 BMatP= 2.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-05 0.264D-02-0.105D-01-0.126D-01-0.808D-02 0.564D-01
 Coeff-Com:  0.104D+00-0.350D-01-0.185D+00 0.182D-01 0.390D+00 0.679D+00
 Coeff:     -0.402D-05 0.264D-02-0.105D-01-0.126D-01-0.808D-02 0.564D-01
 Coeff:      0.104D+00-0.350D-01-0.185D+00 0.182D-01 0.390D+00 0.679D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.37D-07 MaxDP=3.71D-05 DE=-7.08D-10 OVMax= 5.34D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.68D-08    CP:  1.00D+00  1.06D+00  1.10D+00  7.03D-01  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.15D+00  1.27D+00
 E= -2747.59221015561     Delta-E=       -0.000000000175 Rises=F Damp=F
 DIIS: error= 3.04D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59221015561     IErMin=13 ErrMin= 3.04D-07
 ErrMax= 3.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 9.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-05-0.517D-03 0.309D-02 0.319D-02-0.529D-02-0.263D-01
 Coeff-Com: -0.194D-01 0.590D-01 0.513D-01-0.940D-01-0.277D+00 0.472D-01
 Coeff-Com:  0.126D+01
 Coeff:     -0.242D-05-0.517D-03 0.309D-02 0.319D-02-0.529D-02-0.263D-01
 Coeff:     -0.194D-01 0.590D-01 0.513D-01-0.940D-01-0.277D+00 0.472D-01
 Coeff:      0.126D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.09D-07 MaxDP=3.08D-05 DE=-1.75D-10 OVMax= 6.97D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.94D-08    CP:  1.00D+00  1.07D+00  1.10D+00  7.04D-01  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.14D+00  1.50D+00  1.78D+00
 E= -2747.59221015580     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 2.65D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59221015580     IErMin=14 ErrMin= 2.65D-07
 ErrMax= 2.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 5.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-05-0.253D-02 0.104D-01 0.122D-01 0.575D-02-0.589D-01
 Coeff-Com: -0.985D-01 0.507D-01 0.181D+00-0.501D-01-0.442D+00-0.589D+00
 Coeff-Com:  0.472D+00 0.151D+01
 Coeff:      0.271D-05-0.253D-02 0.104D-01 0.122D-01 0.575D-02-0.589D-01
 Coeff:     -0.985D-01 0.507D-01 0.181D+00-0.501D-01-0.442D+00-0.589D+00
 Coeff:      0.472D+00 0.151D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.73D-07 MaxDP=3.93D-05 DE=-1.86D-10 OVMax= 1.22D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.30D-08    CP:  1.00D+00  1.07D+00  1.10D+00  7.07D-01  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.15D+00  1.73D+00  2.85D+00  2.38D+00
 E= -2747.59221015589     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59221015589     IErMin=15 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 3.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-05-0.105D-02 0.344D-02 0.427D-02 0.939D-02-0.132D-01
 Coeff-Com: -0.393D-01-0.270D-01 0.652D-01 0.533D-01-0.160D-01-0.389D+00
 Coeff-Com: -0.816D+00 0.855D+00 0.131D+01
 Coeff:      0.379D-05-0.105D-02 0.344D-02 0.427D-02 0.939D-02-0.132D-01
 Coeff:     -0.393D-01-0.270D-01 0.652D-01 0.533D-01-0.160D-01-0.389D+00
 Coeff:     -0.816D+00 0.855D+00 0.131D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.10D-07 MaxDP=4.69D-05 DE=-9.19D-11 OVMax= 1.43D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.83D-08    CP:  1.00D+00  1.07D+00  1.10D+00  7.09D-01  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.15D+00  1.86D+00  3.00D+00  3.00D+00  2.48D+00
 E= -2747.59221015588     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 7.27D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.59221015589     IErMin=16 ErrMin= 7.27D-08
 ErrMax= 7.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 1.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.694D-06 0.958D-03-0.398D-02-0.478D-02-0.370D-03 0.218D-01
 Coeff-Com:  0.392D-01-0.280D-01-0.669D-01 0.278D-01 0.186D+00 0.198D+00
 Coeff-Com: -0.300D+00-0.536D+00 0.151D+00 0.131D+01
 Coeff:     -0.694D-06 0.958D-03-0.398D-02-0.478D-02-0.370D-03 0.218D-01
 Coeff:      0.392D-01-0.280D-01-0.669D-01 0.278D-01 0.186D+00 0.198D+00
 Coeff:     -0.300D+00-0.536D+00 0.151D+00 0.131D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.84D-07 MaxDP=2.66D-05 DE= 6.37D-12 OVMax= 7.70D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.08D-08    CP:  1.00D+00  1.07D+00  1.10D+00  7.09D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.17D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00
 E= -2747.59221015598     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 1.62D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59221015598     IErMin=17 ErrMin= 1.62D-08
 ErrMax= 1.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-13 BMatP= 4.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.847D-06 0.452D-03-0.171D-02-0.214D-02-0.140D-02 0.735D-02
 Coeff-Com:  0.189D-01-0.425D-02-0.291D-01-0.172D-02 0.552D-01 0.120D+00
 Coeff-Com:  0.571D-01-0.297D+00-0.186D+00 0.381D+00 0.883D+00
 Coeff:     -0.847D-06 0.452D-03-0.171D-02-0.214D-02-0.140D-02 0.735D-02
 Coeff:      0.189D-01-0.425D-02-0.291D-01-0.172D-02 0.552D-01 0.120D+00
 Coeff:      0.571D-01-0.297D+00-0.186D+00 0.381D+00 0.883D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.22D-08 MaxDP=6.10D-06 DE=-9.64D-11 OVMax= 1.49D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  1.07D+00  1.10D+00  7.09D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.18D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00  1.44D+00
 E= -2747.59221015587     Delta-E=        0.000000000110 Rises=F Damp=F
 DIIS: error= 1.04D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.59221015598     IErMin=18 ErrMin= 1.04D-08
 ErrMax= 1.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 7.56D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.887D-07-0.182D-03 0.774D-03 0.872D-03 0.197D-03-0.493D-02
 Coeff-Com: -0.656D-02 0.524D-02 0.134D-01-0.679D-02-0.378D-01-0.370D-01
 Coeff-Com:  0.753D-01 0.100D+00-0.533D-01-0.270D+00 0.721D-01 0.115D+01
 Coeff:      0.887D-07-0.182D-03 0.774D-03 0.872D-03 0.197D-03-0.493D-02
 Coeff:     -0.656D-02 0.524D-02 0.134D-01-0.679D-02-0.378D-01-0.370D-01
 Coeff:      0.753D-01 0.100D+00-0.533D-01-0.270D+00 0.721D-01 0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=3.61D-06 DE= 1.10D-10 OVMax= 4.75D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.08D-09    CP:  1.00D+00  1.07D+00  1.10D+00  7.09D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.18D+00  1.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  1.66D+00  1.48D+00
 E= -2747.59221015591     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 8.32D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.59221015598     IErMin=19 ErrMin= 8.32D-09
 ErrMax= 8.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-14 BMatP= 1.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-06-0.847D-04 0.337D-03 0.405D-03 0.196D-03-0.175D-02
 Coeff-Com: -0.333D-02 0.148D-02 0.575D-02-0.117D-02-0.133D-01-0.199D-01
 Coeff-Com:  0.821D-02 0.512D-01 0.917D-02-0.911D-01-0.825D-01 0.223D+00
 Coeff-Com:  0.914D+00
 Coeff:      0.108D-06-0.847D-04 0.337D-03 0.405D-03 0.196D-03-0.175D-02
 Coeff:     -0.333D-02 0.148D-02 0.575D-02-0.117D-02-0.133D-01-0.199D-01
 Coeff:      0.821D-02 0.512D-01 0.917D-02-0.911D-01-0.825D-01 0.223D+00
 Coeff:      0.914D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.45D-09 MaxDP=5.22D-07 DE=-3.82D-11 OVMax= 1.95D-07

 Error on total polarization charges =  0.01417
 SCF Done:  E(UBHandHLYP) =  -2747.59221016     A.U. after   19 cycles
            NFock= 19  Conv=0.35D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739162473281D+03 PE=-9.646747614510D+03 EE= 2.590317959370D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Jul 13 14:08:30 2021, MaxMem=  4294967296 cpu:      2810.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13002719D+03


 **** Warning!!: The largest beta MO coefficient is  0.12907378D+03

 Leave Link  801 at Tue Jul 13 14:08:30 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 13 14:08:31 2021, MaxMem=  4294967296 cpu:        17.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 13 14:08:31 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 13 14:12:55 2021, MaxMem=  4294967296 cpu:      4186.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 5.48D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.42D-01 1.54D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-03 5.48D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-05 5.35D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-07 4.06D-05.
     79 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-09 5.22D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.62D-11 4.64D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.68D-13 2.41D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.25D-15 4.69D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.75D-15 3.09D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.86 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 13 14:30:43 2021, MaxMem=  4294967296 cpu:     17025.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Tue Jul 13 14:30:53 2021, MaxMem=  4294967296 cpu:       159.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 13 14:30:53 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 13 14:34:31 2021, MaxMem=  4294967296 cpu:      3456.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.43457238D+00-5.86934504D+00 2.19024574D+00
 Polarizability= 1.76111421D+02-6.72845567D+00 1.49057240D+02
                -3.77264796D+00-1.74946353D+00 1.42396346D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000006493   -0.000084248   -0.000032180
      2        6           0.000038774    0.000041372    0.000015170
      3        6          -0.000006315   -0.000016106    0.000025234
      4        1           0.000010486   -0.000035571    0.000019423
      5        1          -0.000001165    0.000031987   -0.000064523
      6        1           0.000003236    0.000018612    0.000012600
      7        7           0.000008703   -0.000007650   -0.000003311
      8        1          -0.000053309   -0.000020083    0.000002674
      9        1           0.000016019   -0.000017574    0.000003535
     10        1          -0.000003551    0.000008042   -0.000020762
     11        8           0.000000045    0.000015921   -0.000010838
     12        1           0.000018110    0.000021163   -0.000031447
     13        8           0.000047449   -0.000034222    0.000005648
     14       29          -0.000120193    0.000029719   -0.000050422
     15       17           0.000021926    0.000005874    0.000019908
     16        6           0.000035006   -0.000174197   -0.000001305
     17        6           0.000014293    0.000054627    0.000020290
     18        6           0.000000364   -0.000020106    0.000013933
     19        1          -0.000002290    0.000000913    0.000009171
     20        1           0.000017016    0.000016692    0.000012274
     21        1          -0.000014484    0.000016374   -0.000008392
     22        7          -0.000007863    0.000066361    0.000047694
     23        1           0.000013653    0.000005394    0.000028267
     24        1          -0.000035489   -0.000008068   -0.000032142
     25        1          -0.000041653    0.000019435    0.000010464
     26        8           0.000013074    0.000017438    0.000016865
     27        1          -0.000012444    0.000039252   -0.000002242
     28        8           0.000034110    0.000008648   -0.000005585
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000174197 RMS     0.000034857
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 13 14:34:31 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000149739 RMS     0.000030236
 Search for a local minimum.
 Step number   7 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30236D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.26D-05 DEPred=-4.81D-06 R= 2.63D+00
 TightC=F SS=  1.41D+00  RLast= 4.66D-02 DXNew= 8.1694D-01 1.3976D-01
 Trust test= 2.63D+00 RLast= 4.66D-02 DXMaxT set to 4.86D-01
 ITU=  1  1  0 -1  1  1  0
     Eigenvalues ---    0.00103   0.00181   0.00268   0.00278   0.00285
     Eigenvalues ---    0.00310   0.00415   0.01176   0.01377   0.01528
     Eigenvalues ---    0.01938   0.02086   0.02378   0.02847   0.03337
     Eigenvalues ---    0.03642   0.03876   0.04026   0.04395   0.04519
     Eigenvalues ---    0.04625   0.04775   0.04785   0.04872   0.04903
     Eigenvalues ---    0.05045   0.05271   0.05548   0.05717   0.05788
     Eigenvalues ---    0.06121   0.06272   0.07279   0.08601   0.09578
     Eigenvalues ---    0.10607   0.10952   0.12490   0.13367   0.13556
     Eigenvalues ---    0.14017   0.14136   0.15721   0.16009   0.16456
     Eigenvalues ---    0.17015   0.17625   0.18361   0.20060   0.20939
     Eigenvalues ---    0.24685   0.24974   0.26048   0.29299   0.30431
     Eigenvalues ---    0.31234   0.33856   0.34085   0.35935   0.36071
     Eigenvalues ---    0.36193   0.36258   0.36296   0.36442   0.36759
     Eigenvalues ---    0.37095   0.37289   0.47246   0.47386   0.47682
     Eigenvalues ---    0.47790   0.49644   0.51600   0.55257   0.55708
     Eigenvalues ---    0.70251   0.82962   0.89492
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5
 RFO step:  Lambda=-4.21919818D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  4.31D-05 SmlDif=  1.00D-05
 RMS Error=  0.1237078284D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.80066    0.13673    0.06261
 Iteration  1 RMS(Cart)=  0.00287982 RMS(Int)=  0.00000434
 Iteration  2 RMS(Cart)=  0.00000526 RMS(Int)=  0.00000343
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000343
 ITry= 1 IFail=0 DXMaxC= 1.24D-02 DCOld= 1.00D+10 DXMaxT= 4.86D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85764   0.00003   0.00003   0.00011   0.00014   2.85778
    R2        2.46039   0.00003   0.00003   0.00003   0.00006   2.46045
    R3        2.30447   0.00000   0.00003  -0.00006  -0.00003   2.30444
    R4        2.88783   0.00000   0.00003  -0.00007  -0.00003   2.88780
    R5        2.77896   0.00001   0.00008   0.00005   0.00012   2.77908
    R6        2.05290   0.00000  -0.00003   0.00008   0.00004   2.05295
    R7        2.04955   0.00004   0.00002   0.00007   0.00009   2.04964
    R8        2.05123   0.00003   0.00004   0.00003   0.00007   2.05130
    R9        2.04870   0.00000  -0.00001   0.00002   0.00001   2.04871
   R10        1.91104   0.00001   0.00005  -0.00007  -0.00003   1.91102
   R11        1.90851  -0.00002  -0.00002  -0.00003  -0.00005   1.90846
   R12        3.92651   0.00002   0.00002   0.00037   0.00039   3.92690
   R13        1.81495  -0.00001   0.00000  -0.00005  -0.00005   1.81491
   R14        3.80910   0.00006   0.00026   0.00038   0.00064   3.80974
   R15        4.29460  -0.00001  -0.00009  -0.00030  -0.00039   4.29421
   R16        3.85125   0.00003   0.00027   0.00012   0.00039   3.85163
   R17        2.85980   0.00009   0.00000   0.00020   0.00020   2.86000
   R18        2.47590  -0.00003  -0.00005  -0.00006  -0.00011   2.47579
   R19        2.29185   0.00004   0.00004   0.00000   0.00003   2.29188
   R20        2.87550   0.00001   0.00004   0.00002   0.00006   2.87556
   R21        2.78392  -0.00010  -0.00005   0.00002  -0.00003   2.78389
   R22        2.05569  -0.00001   0.00000  -0.00001  -0.00001   2.05568
   R23        2.04717   0.00000   0.00000   0.00000   0.00000   2.04716
   R24        2.05003   0.00001   0.00000   0.00002   0.00003   2.05006
   R25        2.05317  -0.00002   0.00000  -0.00004  -0.00004   2.05312
   R26        1.90890  -0.00002  -0.00002  -0.00002  -0.00004   1.90886
   R27        1.91172  -0.00001  -0.00002   0.00002   0.00000   1.91172
   R28        1.81942  -0.00002   0.00000  -0.00002  -0.00002   1.81940
    A1        2.09181   0.00011   0.00007   0.00026   0.00032   2.09214
    A2        2.11640  -0.00005  -0.00003  -0.00002  -0.00005   2.11635
    A3        2.07449  -0.00006  -0.00004  -0.00024  -0.00028   2.07421
    A4        1.92140   0.00001  -0.00007   0.00033   0.00026   1.92166
    A5        1.86647   0.00000   0.00009  -0.00009  -0.00001   1.86647
    A6        1.89746   0.00000   0.00010  -0.00017  -0.00008   1.89738
    A7        1.93782  -0.00003  -0.00021   0.00015  -0.00006   1.93777
    A8        1.91030   0.00002   0.00013   0.00021   0.00033   1.91063
    A9        1.92964  -0.00002  -0.00003  -0.00043  -0.00046   1.92918
   A10        1.90241  -0.00002  -0.00001  -0.00002  -0.00002   1.90239
   A11        1.93584  -0.00004  -0.00008  -0.00016  -0.00023   1.93561
   A12        1.94091   0.00004   0.00009   0.00017   0.00026   1.94117
   A13        1.90300   0.00004   0.00004   0.00038   0.00041   1.90342
   A14        1.88369  -0.00001  -0.00004  -0.00010  -0.00014   1.88355
   A15        1.89693  -0.00001   0.00000  -0.00027  -0.00027   1.89666
   A16        1.92034  -0.00002  -0.00001  -0.00004  -0.00006   1.92028
   A17        1.91209  -0.00001  -0.00012   0.00006  -0.00006   1.91203
   A18        1.93989   0.00003  -0.00034   0.00091   0.00058   1.94047
   A19        1.85210   0.00001  -0.00010   0.00009  -0.00001   1.85209
   A20        1.86312   0.00001   0.00124  -0.00129  -0.00005   1.86307
   A21        1.97340  -0.00002  -0.00062   0.00019  -0.00043   1.97297
   A22        1.98727   0.00007   0.00020   0.00017   0.00037   1.98764
   A23        2.03154   0.00006  -0.00019   0.00067   0.00049   2.03203
   A24        1.39270  -0.00004   0.00003  -0.00054  -0.00052   1.39219
   A25        2.76482  -0.00003  -0.00180   0.00065  -0.00114   2.76368
   A26        1.68463   0.00003   0.00005   0.00037   0.00043   1.68507
   A27        1.63426   0.00003   0.00074  -0.00054   0.00017   1.63442
   A28        1.61942  -0.00002  -0.00032   0.00012  -0.00018   1.61924
   A29        1.98623  -0.00003  -0.00013  -0.00010  -0.00023   1.98600
   A30        2.14790   0.00000   0.00009   0.00002   0.00011   2.14801
   A31        2.14833   0.00003   0.00004   0.00006   0.00009   2.14842
   A32        1.98598   0.00001  -0.00028   0.00021  -0.00007   1.98591
   A33        1.88638  -0.00004   0.00016   0.00024   0.00040   1.88678
   A34        1.82846   0.00002   0.00013  -0.00018  -0.00006   1.82840
   A35        1.97587   0.00003  -0.00008  -0.00004  -0.00011   1.97576
   A36        1.91123  -0.00001   0.00004  -0.00013  -0.00010   1.91114
   A37        1.86658  -0.00002   0.00007  -0.00013  -0.00006   1.86652
   A38        1.92832   0.00001   0.00005   0.00005   0.00009   1.92841
   A39        1.90878  -0.00002   0.00000  -0.00015  -0.00015   1.90863
   A40        1.94115   0.00001  -0.00011   0.00013   0.00002   1.94117
   A41        1.89291   0.00001   0.00004   0.00004   0.00008   1.89299
   A42        1.89475  -0.00001   0.00000  -0.00004  -0.00004   1.89471
   A43        1.89703   0.00000   0.00003  -0.00003   0.00000   1.89702
   A44        1.95580  -0.00015  -0.00022   0.00000  -0.00022   1.95558
   A45        1.89551   0.00005   0.00001  -0.00037  -0.00036   1.89515
   A46        1.94557   0.00008   0.00034   0.00042   0.00076   1.94633
   A47        1.90328   0.00004  -0.00007  -0.00015  -0.00022   1.90307
   A48        1.91043   0.00001  -0.00010   0.00006  -0.00004   1.91040
   A49        1.84975  -0.00002   0.00004   0.00002   0.00007   1.84982
   A50        1.92204   0.00000   0.00007   0.00002   0.00009   1.92212
   A51        3.07734  -0.00001   0.00009  -0.00017  -0.00008   3.07725
   A52        3.29358  -0.00001   0.00070  -0.00136  -0.00065   3.29293
    D1        1.31185  -0.00001   0.00021  -0.00340  -0.00320   1.30865
    D2       -2.86440  -0.00003  -0.00003  -0.00309  -0.00312  -2.86752
    D3       -0.78057  -0.00004   0.00003  -0.00374  -0.00371  -0.78429
    D4       -1.79600   0.00002   0.00034  -0.00327  -0.00292  -1.79892
    D5        0.31093   0.00000   0.00010  -0.00295  -0.00284   0.30809
    D6        2.39476  -0.00002   0.00017  -0.00361  -0.00344   2.39132
    D7        0.08480  -0.00001  -0.00005  -0.00071  -0.00076   0.08404
    D8       -3.08972  -0.00003  -0.00018  -0.00084  -0.00102  -3.09075
    D9       -0.06289   0.00000   0.00095   0.00192   0.00287  -0.06002
   D10        3.11211   0.00002   0.00108   0.00205   0.00313   3.11525
   D11       -3.11075  -0.00001   0.00030  -0.00180  -0.00150  -3.11226
   D12        1.07706  -0.00003   0.00031  -0.00216  -0.00186   1.07520
   D13       -1.03612  -0.00001   0.00030  -0.00183  -0.00153  -1.03765
   D14        1.10894  -0.00001   0.00037  -0.00199  -0.00162   1.10732
   D15       -0.98643  -0.00002   0.00037  -0.00235  -0.00198  -0.98841
   D16       -3.09961   0.00000   0.00036  -0.00201  -0.00165  -3.10126
   D17       -1.02613   0.00001   0.00046  -0.00169  -0.00123  -1.02737
   D18       -3.12151   0.00000   0.00046  -0.00205  -0.00159  -3.12309
   D19        1.04850   0.00002   0.00045  -0.00171  -0.00126   1.04724
   D20        1.67295   0.00000   0.00032   0.00118   0.00150   1.67445
   D21       -2.58046   0.00000   0.00012   0.00130   0.00142  -2.57904
   D22       -0.38698  -0.00001  -0.00100   0.00223   0.00123  -0.38575
   D23       -2.51379   0.00001   0.00018   0.00160   0.00178  -2.51201
   D24       -0.48401   0.00000  -0.00003   0.00172   0.00170  -0.48232
   D25        1.70946  -0.00001  -0.00114   0.00266   0.00151   1.71097
   D26       -0.38998   0.00001   0.00018   0.00167   0.00185  -0.38813
   D27        1.63980   0.00000  -0.00003   0.00179   0.00177   1.64156
   D28       -2.44992  -0.00001  -0.00114   0.00273   0.00158  -2.44833
   D29        0.30102   0.00000   0.00113  -0.00121  -0.00008   0.30094
   D30       -0.98620   0.00001  -0.00263   0.00241  -0.00023  -0.98643
   D31       -2.99256   0.00001   0.00043   0.00014   0.00057  -2.99199
   D32       -1.79323   0.00000   0.00056  -0.00088  -0.00031  -1.79354
   D33       -3.08045   0.00001  -0.00319   0.00274  -0.00046  -3.08091
   D34        1.19638   0.00001  -0.00014   0.00047   0.00034   1.19671
   D35        2.45993   0.00000   0.00026  -0.00029  -0.00003   2.45989
   D36        1.17271   0.00000  -0.00350   0.00332  -0.00018   1.17253
   D37       -0.83365   0.00001  -0.00045   0.00106   0.00062  -0.83304
   D38       -0.13814   0.00000  -0.00118  -0.00030  -0.00148  -0.13961
   D39        2.64168  -0.00003  -0.00333   0.00074  -0.00259   2.63909
   D40       -2.28648   0.00001  -0.00089   0.00291   0.00203  -2.28445
   D41        1.86676   0.00003  -0.00062   0.00350   0.00288   1.86964
   D42       -0.19189  -0.00002  -0.00111   0.00362   0.00250  -0.18939
   D43       -2.19082   0.00003   0.00020   0.00350   0.00371  -2.18711
   D44        1.98871   0.00003   0.00042   0.00393   0.00435   1.99307
   D45       -0.04283  -0.00001   0.00017   0.00389   0.00406  -0.03878
   D46        1.29128   0.00005   0.00231   0.00255   0.00485   1.29613
   D47       -0.81238   0.00006   0.00253   0.00298   0.00550  -0.80687
   D48       -2.84392   0.00001   0.00227   0.00293   0.00520  -2.83872
   D49        0.69369   0.00004   0.00144  -0.00026   0.00118   0.69487
   D50        2.90420   0.00005   0.00127   0.00003   0.00130   2.90550
   D51       -1.39324   0.00002   0.00147  -0.00009   0.00137  -1.39186
   D52       -2.48750  -0.00001   0.00140  -0.00103   0.00037  -2.48713
   D53       -0.27699   0.00001   0.00122  -0.00074   0.00048  -0.27650
   D54        1.70876  -0.00003   0.00143  -0.00086   0.00056   1.70932
   D55        3.08211  -0.00006  -0.00040  -0.00131  -0.00171   3.08040
   D56       -0.01987  -0.00001  -0.00036  -0.00054  -0.00090  -0.02077
   D57       -1.03822  -0.00002  -0.00072  -0.00037  -0.00109  -1.03931
   D58       -3.12055  -0.00002  -0.00080  -0.00035  -0.00115  -3.12170
   D59        1.06725  -0.00002  -0.00076  -0.00030  -0.00106   1.06619
   D60        3.08211   0.00000  -0.00065  -0.00084  -0.00149   3.08063
   D61        0.99979   0.00000  -0.00073  -0.00082  -0.00155   0.99825
   D62       -1.09560   0.00000  -0.00069  -0.00077  -0.00146  -1.09706
   D63        1.00111   0.00001  -0.00071  -0.00056  -0.00127   0.99984
   D64       -1.08121   0.00001  -0.00079  -0.00054  -0.00133  -1.08254
   D65        3.10658   0.00001  -0.00075  -0.00049  -0.00124   3.10534
   D66        0.60928   0.00000  -0.00135  -0.00069  -0.00204   0.60724
   D67        2.70842   0.00000  -0.00153  -0.00125  -0.00278   2.70565
   D68       -1.55841   0.00000  -0.00157  -0.00127  -0.00284  -1.56125
   D69        2.82567   0.00001  -0.00165  -0.00026  -0.00190   2.82376
   D70       -1.35838   0.00000  -0.00182  -0.00082  -0.00264  -1.36102
   D71        0.65797   0.00000  -0.00186  -0.00084  -0.00270   0.65527
   D72       -1.35101   0.00000  -0.00160  -0.00053  -0.00213  -1.35314
   D73        0.74813   0.00000  -0.00178  -0.00109  -0.00287   0.74526
   D74        2.76448   0.00000  -0.00182  -0.00111  -0.00293   2.76156
         Item               Value     Threshold  Converged?
 Maximum Force            0.000150     0.000450     YES
 RMS     Force            0.000030     0.000300     YES
 Maximum Displacement     0.012417     0.001800     NO 
 RMS     Displacement     0.002881     0.001200     NO 
 Predicted change in Energy=-1.140200D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 13 14:34:32 2021, MaxMem=  4294967296 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.658443   -0.353840   -0.734671
      2          6           0        2.671654   -0.889084    0.679652
      3          6           0        3.573799   -0.024999    1.559856
      4          1           0        3.593756   -0.441375    2.561177
      5          1           0        3.206144    0.995234    1.607499
      6          1           0        4.590731   -0.010265    1.184395
      7          7           0        1.282309   -0.862073    1.161040
      8          1           0        3.049563   -1.907477    0.663367
      9          1           0        0.852939   -1.768313    1.030532
     10          1           0        1.272617   -0.687894    2.155773
     11          8           0        3.686585   -0.545526   -1.510188
     12          1           0        4.369702   -1.097154   -1.121034
     13          8           0        1.713207    0.289186   -1.159073
     14         29           0        0.141377    0.501528    0.085369
     15         17           0       -0.479764    2.497522   -0.805694
     16          6           0       -2.331115   -0.879141   -0.615644
     17          6           0       -2.726520    0.070115    0.494803
     18          6           0       -3.869221   -0.440126    1.360482
     19          1           0       -4.753667   -0.611150    0.758759
     20          1           0       -4.106139    0.300899    2.116550
     21          1           0       -3.602727   -1.369791    1.855569
     22          7           0       -1.516302    0.400802    1.266978
     23          1           0       -3.035592    0.979884   -0.015241
     24          1           0       -1.646416    1.296206    1.716057
     25          1           0       -1.399149   -0.271183    2.014057
     26          8           0       -3.348386   -1.465089   -1.197257
     27          1           0       -3.042193   -2.012428   -1.927750
     28          8           0       -1.181772   -1.047917   -0.964121
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512273   0.000000
     3  C    2.492161   1.528159   0.000000
     4  H    3.427110   2.142628   1.084624   0.000000
     5  H    2.757850   2.167311   1.085503   1.767368   0.000000
     6  H    2.744922   2.170241   1.084130   1.753665   1.762705
     7  N    2.397033   1.470627   2.471978   2.734988   2.711099
     8  H    2.126328   1.086372   2.149939   2.459123   3.056409
     9  H    2.894221   2.050337   3.274508   3.408184   3.675276
    10  H    3.222851   2.043701   2.467789   2.369138   2.621459
    11  O    1.302016   2.437932   3.115901   4.073754   3.510660
    12  H    1.905309   2.483774   2.995021   3.819793   3.629993
    13  O    1.219455   2.384921   3.309546   4.232073   3.222000
    14  Cu   2.782039   2.947757   3.772647   4.351736   3.457372
    15  Cl   4.240714   4.858682   5.328257   6.047025   4.654706
    16  C    5.018545   5.167744   6.350619   6.737056   6.254348
    17  C    5.539780   5.485846   6.390415   6.669139   6.106589
    18  C    6.856202   6.591520   7.457253   7.558948   7.223715
    19  H    7.565442   7.430941   8.386419   8.541488   8.164522
    20  H    7.370055   7.029880   7.706982   7.748358   7.362793
    21  H    6.851550   6.401696   7.307423   7.290350   7.212184
    22  N    4.690903   4.421281   5.116269   5.338249   4.771875
    23  H    5.892235   6.045541   6.868389   7.253011   6.449247
    24  H    5.221162   4.949278   5.387080   5.585054   4.863097
    25  H    4.901672   4.328265   4.999712   5.025675   4.793519
    26  O    6.126242   6.332096   7.588951   7.960349   7.541996
    27  H    6.055708   6.380321   7.738516   8.164221   7.783684
    28  O    3.909173   4.192386   5.480171   5.966681   5.481012
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.416399   0.000000
     8  H    2.499216   2.112755   0.000000
     9  H    4.133460   1.011267   2.231441   0.000000
    10  H    3.523157   1.009913   2.621487   1.615426   0.000000
    11  O    2.892190   3.607798   2.642924   3.997501   4.391671
    12  H    2.558356   3.846443   2.362939   4.176998   4.527350
    13  O    3.723125   2.625642   3.151581   3.125337   3.483821
    14  Cu   4.611566   2.078028   3.820331   2.559654   2.642158
    15  Cl   5.996614   4.273152   5.832522   4.831684   4.689136
    16  C    7.204654   4.026627   5.625392   3.693064   4.550187
    17  C    7.350113   4.169359   6.107570   4.059477   4.396190
    18  C    8.472696   5.172627   7.106944   4.916477   5.208874
    19  H    9.373367   6.054568   7.910750   5.731223   6.186569
    20  H    8.752216   5.594719   7.628416   5.482110   5.469028
    21  H    8.332559   4.960214   6.779632   4.548897   4.931945
    22  N    6.121409   3.072181   5.151662   3.220911   3.123024
    23  H    7.783337   4.839495   6.769525   4.875131   5.104454
    24  H    6.394649   3.680169   5.781346   4.013477   3.556790
    25  H    6.052692   2.875240   4.928779   2.877608   2.707779
    26  O    8.415364   5.231494   6.677677   4.765094   5.761988
    27  H    8.482667   5.437394   6.620755   4.897252   6.086636
    28  O    6.246170   3.259224   4.614299   2.938990   3.985897
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960408   0.000000
    13  O    2.171231   2.996724   0.000000
    14  Cu   4.026242   4.678667   2.016030   0.000000
    15  Cl   5.207199   6.044706   3.132212   2.272401   0.000000
    16  C    6.092965   6.723384   4.244625   2.917342   3.855577
    17  C    6.747363   7.370876   4.742834   2.928922   3.554083
    18  C    8.083443   8.629569   6.167946   4.312484   4.981015
    19  H    8.740153   9.327684   6.805083   5.064875   5.511588
    20  H    8.636910   9.180217   6.677922   4.712466   5.149297
    21  H    8.071047   8.514348   6.332411   4.544640   5.638380
    22  N    5.973124   6.526218   4.040781   2.038196   3.125158
    23  H    7.053326   7.770151   4.933205   3.214355   3.075760
    24  H    6.499349   7.069013   4.535144   2.546931   3.027122
    25  H    6.193566   6.617452   4.479903   2.586530   4.057338
    26  O    7.101714   7.727229   5.357113   4.206086   4.907606
    27  H    6.899465   7.511639   5.338738   4.528548   5.307043
    28  O    4.924580   5.553910   3.194801   2.291928   3.617741
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513448   0.000000
    18  C    2.542357   1.521681   0.000000
    19  H    2.798135   2.154791   1.083312   0.000000
    20  H    3.465269   2.141652   1.084844   1.759182   0.000000
    21  H    2.822167   2.166277   1.086466   1.761588   1.764296
    22  N    2.417941   1.473172   2.500426   3.429704   2.727455
    23  H    2.076715   1.087819   2.145688   2.466221   2.480246
    24  H    3.261560   2.039947   2.842910   3.769540   2.683517
    25  H    2.855434   2.046101   2.560655   3.597797   2.768678
    26  O    1.310133   2.367833   2.804255   2.555391   3.830694
    27  H    1.873925   3.210202   3.737456   3.479950   4.779103
    28  O    1.212811   2.400979   3.604937   3.989676   4.456653
                   21         22         23         24         25
    21  H    0.000000
    22  N    2.799038   0.000000
    23  H    3.056558   2.070667   0.000000
    24  H    3.309706   1.010124   2.242155   0.000000
    25  H    2.467349   1.011640   2.891568   1.614513   0.000000
    26  O    3.064885   3.593123   2.733659   4.359913   3.941760
    27  H    3.878232   4.284660   3.551291   5.115914   4.611873
    28  O    3.730319   2.681137   2.906716   3.590844   3.085468
                   26         27         28
    26  O    0.000000
    27  H    0.962784   0.000000
    28  O    2.218693   2.306519   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.66D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.665836   -0.164199   -0.785248
      2          6           0        2.646095   -1.186987    0.328522
      3          6           0        3.536886   -0.725517    1.481261
      4          1           0        3.533218   -1.484537    2.256041
      5          1           0        3.176330    0.209219    1.899094
      6          1           0        4.561327   -0.587341    1.154511
      7          7           0        1.247501   -1.320273    0.763166
      8          1           0        3.016278   -2.131824   -0.059359
      9          1           0        0.813798   -2.106577    0.298098
     10          1           0        1.218945   -1.528242    1.751021
     11          8           0        3.708006   -0.069070   -1.559896
     12          1           0        4.378732   -0.735894   -1.392993
     13          8           0        1.734486    0.604452   -0.955054
     14         29           0        0.139383    0.362235    0.253811
     15         17           0       -0.447875    2.555407    0.159317
     16          6           0       -2.329067   -0.622069   -0.949843
     17          6           0       -2.739534   -0.147898    0.427546
     18          6           0       -3.903560   -0.926385    1.022957
     19          1           0       -4.776898   -0.848332    0.386753
     20          1           0       -4.150001   -0.516108    1.996520
     21          1           0       -3.654470   -1.977313    1.140910
     22          7           0       -1.542719   -0.145945    1.286538
     23          1           0       -3.031044    0.890753    0.287632
     24          1           0       -1.674931    0.520168    2.034311
     25          1           0       -1.446045   -1.049153    1.731830
     26          8           0       -3.338852   -0.934661   -1.723838
     27          1           0       -3.022159   -1.175691   -2.600516
     28          8           0       -1.174230   -0.666223   -1.317694
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8294555      0.3158167      0.2989269
 Leave Link  202 at Tue Jul 13 14:34:32 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.6192869891 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2171
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.45D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     125
 GePol: Fraction of low-weight points (<1% of avg)   =       5.76%
 GePol: Cavity surface area                          =    295.489 Ang**2
 GePol: Cavity volume                                =    305.659 Ang**3
 Leave Link  301 at Tue Jul 13 14:34:32 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.28D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 13 14:34:33 2021, MaxMem=  4294967296 cpu:        18.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 13 14:34:34 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6816.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001226    0.000136    0.000180 Ang=   0.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Tue Jul 13 14:34:38 2021, MaxMem=  4294967296 cpu:        63.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14139723.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for    145.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.49D-15 for   1525    395.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.66D-15 for    156.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.12D-13 for   1728   1719.
 E= -2747.59219224534    
 DIIS: error= 3.21D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59219224534     IErMin= 1 ErrMin= 3.21D-04
 ErrMax= 3.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 2.13D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.464 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=2.17D-04 MaxDP=2.00D-02              OVMax= 7.31D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.62D-04    CP:  9.98D-01
 E= -2747.59221087084     Delta-E=       -0.000018625499 Rises=F Damp=F
 DIIS: error= 1.71D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59221087084     IErMin= 2 ErrMin= 1.71D-05
 ErrMax= 1.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 2.13D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-01 0.102D+01
 Coeff:     -0.244D-01 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.65D-05 MaxDP=1.49D-03 DE=-1.86D-05 OVMax= 1.78D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  9.98D-01  1.06D+00
 E= -2747.59221156960     Delta-E=       -0.000000698767 Rises=F Damp=F
 DIIS: error= 8.55D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59221156960     IErMin= 3 ErrMin= 8.55D-06
 ErrMax= 8.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-07 BMatP= 1.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-01 0.270D+00 0.742D+00
 Coeff:     -0.112D-01 0.270D+00 0.742D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=2.42D-03 DE=-6.99D-07 OVMax= 1.16D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  9.98D-01  1.09D+00  6.11D-01
 E= -2747.59221164396     Delta-E=       -0.000000074356 Rises=F Damp=F
 DIIS: error= 6.35D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59221164396     IErMin= 4 ErrMin= 6.35D-06
 ErrMax= 6.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 4.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-03-0.111D+00 0.419D+00 0.692D+00
 Coeff:     -0.123D-03-0.111D+00 0.419D+00 0.692D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.32D-06 MaxDP=5.13D-04 DE=-7.44D-08 OVMax= 6.32D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.21D-06    CP:  9.98D-01  1.08D+00  8.68D-01  7.58D-01
 E= -2747.59221169332     Delta-E=       -0.000000049357 Rises=F Damp=F
 DIIS: error= 3.38D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59221169332     IErMin= 5 ErrMin= 3.38D-06
 ErrMax= 3.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 2.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.413D-03-0.653D-01 0.169D+00 0.327D+00 0.568D+00
 Coeff:      0.413D-03-0.653D-01 0.169D+00 0.327D+00 0.568D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=1.14D-04 DE=-4.94D-08 OVMax= 3.75D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.25D-07    CP:  9.98D-01  1.09D+00  8.52D-01  8.46D-01  8.08D-01
 E= -2747.59221170144     Delta-E=       -0.000000008125 Rises=F Damp=F
 DIIS: error= 3.08D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59221170144     IErMin= 6 ErrMin= 3.08D-06
 ErrMax= 3.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-09 BMatP= 1.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.891D-04 0.211D-01-0.913D-01-0.149D+00 0.888D-01 0.113D+01
 Coeff:      0.891D-04 0.211D-01-0.913D-01-0.149D+00 0.888D-01 0.113D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=1.30D-04 DE=-8.13D-09 OVMax= 7.75D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.02D-07    CP:  9.98D-01  1.09D+00  8.97D-01  8.12D-01  8.93D-01
                    CP:  1.37D+00
 E= -2747.59221171315     Delta-E=       -0.000000011707 Rises=F Damp=F
 DIIS: error= 2.63D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59221171315     IErMin= 7 ErrMin= 2.63D-06
 ErrMax= 2.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-09 BMatP= 6.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-03 0.477D-01-0.142D+00-0.260D+00-0.282D+00 0.595D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.184D-03 0.477D-01-0.142D+00-0.260D+00-0.282D+00 0.595D+00
 Coeff:      0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=1.41D-04 DE=-1.17D-08 OVMax= 9.68D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.11D-07    CP:  9.98D-01  1.09D+00  8.88D-01  8.69D-01  9.27D-01
                    CP:  2.22D+00  1.66D+00
 E= -2747.59221172513     Delta-E=       -0.000000011981 Rises=F Damp=F
 DIIS: error= 2.17D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59221172513     IErMin= 8 ErrMin= 2.17D-06
 ErrMax= 2.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 4.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-03 0.819D-02 0.720D-02-0.340D-02-0.275D+00-0.829D+00
 Coeff-Com:  0.573D+00 0.152D+01
 Coeff:     -0.220D-03 0.819D-02 0.720D-02-0.340D-02-0.275D+00-0.829D+00
 Coeff:      0.573D+00 0.152D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.06D-06 MaxDP=2.39D-04 DE=-1.20D-08 OVMax= 1.70D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.71D-07    CP:  9.98D-01  1.10D+00  9.13D-01  8.36D-01  9.81D-01
                    CP:  3.00D+00  3.00D+00  2.37D+00
 E= -2747.59221174003     Delta-E=       -0.000000014900 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59221174003     IErMin= 9 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 3.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.660D-04-0.362D-01 0.119D+00 0.212D+00 0.114D+00-0.845D+00
 Coeff-Com: -0.594D+00 0.601D+00 0.143D+01
 Coeff:      0.660D-04-0.362D-01 0.119D+00 0.212D+00 0.114D+00-0.845D+00
 Coeff:     -0.594D+00 0.601D+00 0.143D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.35D-06 MaxDP=2.09D-04 DE=-1.49D-08 OVMax= 1.80D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  9.98D-01  1.11D+00  9.26D-01  8.31D-01  8.56D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00
 E= -2747.59221174738     Delta-E=       -0.000000007349 Rises=F Damp=F
 DIIS: error= 3.96D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59221174738     IErMin=10 ErrMin= 3.96D-07
 ErrMax= 3.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 1.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.712D-04-0.124D-01 0.311D-01 0.604D-01 0.928D-01-0.329D-01
 Coeff-Com: -0.320D+00-0.179D+00 0.411D+00 0.949D+00
 Coeff:      0.712D-04-0.124D-01 0.311D-01 0.604D-01 0.928D-01-0.329D-01
 Coeff:     -0.320D+00-0.179D+00 0.411D+00 0.949D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.44D-07 MaxDP=5.24D-05 DE=-7.35D-09 OVMax= 5.15D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.44D-07    CP:  9.98D-01  1.11D+00  9.30D-01  8.24D-01  8.20D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.28D+00
 E= -2747.59221174785     Delta-E=       -0.000000000474 Rises=F Damp=F
 DIIS: error= 1.73D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59221174785     IErMin=11 ErrMin= 1.73D-07
 ErrMax= 1.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 1.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-05 0.371D-02-0.138D-01-0.231D-01-0.798D-02 0.134D+00
 Coeff-Com:  0.325D-01-0.106D+00-0.170D+00 0.142D+00 0.101D+01
 Coeff:      0.103D-05 0.371D-02-0.138D-01-0.231D-01-0.798D-02 0.134D+00
 Coeff:      0.325D-01-0.106D+00-0.170D+00 0.142D+00 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.43D-07 MaxDP=3.89D-05 DE=-4.74D-10 OVMax= 1.20D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.96D-08    CP:  9.98D-01  1.11D+00  9.25D-01  8.32D-01  8.26D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
                    CP:  1.23D+00
 E= -2747.59221174801     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59221174801     IErMin=11 ErrMin= 1.73D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 4.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-04 0.347D-02-0.103D-01-0.187D-01-0.193D-01 0.532D-01
 Coeff-Com:  0.666D-01-0.697D-02-0.130D+00-0.111D+00 0.364D+00 0.809D+00
 Coeff:     -0.116D-04 0.347D-02-0.103D-01-0.187D-01-0.193D-01 0.532D-01
 Coeff:      0.666D-01-0.697D-02-0.130D+00-0.111D+00 0.364D+00 0.809D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.59D-08 MaxDP=9.82D-06 DE=-1.56D-10 OVMax= 4.35D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.51D-08    CP:  9.98D-01  1.11D+00  9.23D-01  8.35D-01  8.30D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.27D+00  1.36D+00
 E= -2747.59221174805     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59221174805     IErMin=13 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 2.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.737D-06-0.381D-02 0.143D-01 0.235D-01 0.835D-02-0.136D+00
 Coeff-Com: -0.322D-01 0.104D+00 0.177D+00-0.141D+00-0.103D+01-0.526D-01
 Coeff-Com:  0.207D+01
 Coeff:     -0.737D-06-0.381D-02 0.143D-01 0.235D-01 0.835D-02-0.136D+00
 Coeff:     -0.322D-01 0.104D+00 0.177D+00-0.141D+00-0.103D+01-0.526D-01
 Coeff:      0.207D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.85D-07 MaxDP=2.79D-05 DE=-4.27D-11 OVMax= 9.30D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.16D-08    CP:  9.98D-01  1.11D+00  9.21D-01  8.41D-01  8.35D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  1.35D+00  2.11D+00  3.00D+00
 E= -2747.59221174814     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59221174814     IErMin=14 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-12 BMatP= 1.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.942D-05-0.472D-02 0.153D-01 0.267D-01 0.194D-01-0.110D+00
 Coeff-Com: -0.686D-01 0.550D-01 0.194D+00 0.224D-01-0.815D+00-0.681D+00
 Coeff-Com:  0.101D+01 0.134D+01
 Coeff:      0.942D-05-0.472D-02 0.153D-01 0.267D-01 0.194D-01-0.110D+00
 Coeff:     -0.686D-01 0.550D-01 0.194D+00 0.224D-01-0.815D+00-0.681D+00
 Coeff:      0.101D+01 0.134D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.40D-07 MaxDP=3.74D-05 DE=-9.09D-11 OVMax= 9.90D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.31D-08    CP:  9.98D-01  1.11D+00  9.17D-01  8.50D-01  8.47D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.36D+00
                    CP:  1.40D+00  2.90D+00  3.00D+00  2.55D+00
 E= -2747.59221174827     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 3.91D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59221174827     IErMin=15 ErrMin= 3.91D-08
 ErrMax= 3.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-12 BMatP= 9.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.476D-05-0.382D-03 0.370D-03 0.102D-02 0.603D-02 0.125D-01
 Coeff-Com: -0.115D-01-0.301D-01 0.614D-02 0.784D-01 0.112D+00-0.298D+00
 Coeff-Com: -0.529D+00 0.666D+00 0.986D+00
 Coeff:      0.476D-05-0.382D-03 0.370D-03 0.102D-02 0.603D-02 0.125D-01
 Coeff:     -0.115D-01-0.301D-01 0.614D-02 0.784D-01 0.112D+00-0.298D+00
 Coeff:     -0.529D+00 0.666D+00 0.986D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.67D-05 DE=-1.29D-10 OVMax= 5.28D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.26D-08    CP:  9.98D-01  1.11D+00  9.16D-01  8.53D-01  8.53D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
 E= -2747.59221174832     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 1.47D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59221174832     IErMin=16 ErrMin= 1.47D-08
 ErrMax= 1.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-13 BMatP= 3.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-05 0.113D-02-0.387D-02-0.686D-02-0.230D-02 0.300D-01
 Coeff-Com:  0.188D-01-0.272D-01-0.473D-01 0.166D-01 0.249D+00 0.897D-01
 Coeff-Com: -0.417D+00-0.154D+00 0.273D+00 0.981D+00
 Coeff:     -0.109D-05 0.113D-02-0.387D-02-0.686D-02-0.230D-02 0.300D-01
 Coeff:      0.188D-01-0.272D-01-0.473D-01 0.166D-01 0.249D+00 0.897D-01
 Coeff:     -0.417D+00-0.154D+00 0.273D+00 0.981D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.76D-08 MaxDP=5.96D-06 DE=-4.64D-11 OVMax= 1.53D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  9.98D-01  1.11D+00  9.16D-01  8.52D-01  8.55D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.53D+00
 E= -2747.59221174820     Delta-E=        0.000000000121 Rises=F Damp=F
 DIIS: error= 6.02D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.59221174832     IErMin=17 ErrMin= 6.02D-09
 ErrMax= 6.02D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 6.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-05 0.324D-03-0.938D-03-0.177D-02-0.135D-02 0.384D-02
 Coeff-Com:  0.730D-02-0.146D-02-0.117D-01-0.945D-02 0.391D-01 0.681D-01
 Coeff-Com: -0.101D-01-0.139D+00-0.104D+00 0.216D+00 0.945D+00
 Coeff:     -0.105D-05 0.324D-03-0.938D-03-0.177D-02-0.135D-02 0.384D-02
 Coeff:      0.730D-02-0.146D-02-0.117D-01-0.945D-02 0.391D-01 0.681D-01
 Coeff:     -0.101D-01-0.139D+00-0.104D+00 0.216D+00 0.945D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.68D-08 MaxDP=2.58D-06 DE= 1.21D-10 OVMax= 2.75D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.58D-09    CP:  9.98D-01  1.11D+00  9.16D-01  8.53D-01  8.55D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.73D+00  1.36D+00
 E= -2747.59221174830     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 3.60D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.59221174832     IErMin=18 ErrMin= 3.60D-09
 ErrMax= 3.60D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-14 BMatP= 1.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-06-0.316D-03 0.109D-02 0.191D-02 0.655D-03-0.903D-02
 Coeff-Com: -0.457D-02 0.785D-02 0.132D-01-0.610D-02-0.717D-01-0.219D-01
 Coeff-Com:  0.124D+00 0.383D-01-0.924D-01-0.283D+00 0.777D-01 0.122D+01
 Coeff:      0.238D-06-0.316D-03 0.109D-02 0.191D-02 0.655D-03-0.903D-02
 Coeff:     -0.457D-02 0.785D-02 0.132D-01-0.610D-02-0.717D-01-0.219D-01
 Coeff:      0.124D+00 0.383D-01-0.924D-01-0.283D+00 0.777D-01 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.81D-09 MaxDP=1.37D-06 DE=-9.91D-11 OVMax= 1.54D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.41D-09    CP:  9.98D-01  1.11D+00  9.16D-01  8.53D-01  8.56D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.85D+00  1.57D+00  1.51D+00
 E= -2747.59221174822     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 3.05D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2747.59221174832     IErMin=19 ErrMin= 3.05D-09
 ErrMax= 3.05D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-15 BMatP= 2.96D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.79D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.80D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.05D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.46D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.605D-05 0.295D-03-0.366D-03-0.287D-03 0.457D-03 0.918D-03
 Coeff-Com: -0.160D-02-0.745D-02-0.272D-02 0.176D-01 0.160D-01-0.389D-01
 Coeff-Com: -0.159D+00 0.582D-01 0.112D+01
 Coeff:     -0.605D-05 0.295D-03-0.366D-03-0.287D-03 0.457D-03 0.918D-03
 Coeff:     -0.160D-02-0.745D-02-0.272D-02 0.176D-01 0.160D-01-0.389D-01
 Coeff:     -0.159D+00 0.582D-01 0.112D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.01D-09 MaxDP=1.75D-07 DE= 7.55D-11 OVMax= 7.47D-08

 Error on total polarization charges =  0.01417
 SCF Done:  E(UBHandHLYP) =  -2747.59221175     A.U. after   19 cycles
            NFock= 19  Conv=0.20D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739162063475D+03 PE=-9.646635149223D+03 EE= 2.590261587010D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Jul 13 14:37:35 2021, MaxMem=  4294967296 cpu:      2782.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13025440D+03


 **** Warning!!: The largest beta MO coefficient is  0.12935693D+03

 Leave Link  801 at Tue Jul 13 14:37:35 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 13 14:37:37 2021, MaxMem=  4294967296 cpu:        29.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 13 14:37:38 2021, MaxMem=  4294967296 cpu:        15.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 13 14:42:08 2021, MaxMem=  4294967296 cpu:      4240.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 5.48D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.42D-01 1.54D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-03 5.50D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-05 5.32D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-07 4.08D-05.
     79 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-09 5.20D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.62D-11 4.66D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.68D-13 2.43D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-15 3.29D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.77D-14 1.45D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.83D-15 3.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.86 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 13 14:59:55 2021, MaxMem=  4294967296 cpu:     17026.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Tue Jul 13 15:00:06 2021, MaxMem=  4294967296 cpu:       154.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 13 15:00:06 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 13 15:03:42 2021, MaxMem=  4294967296 cpu:      3446.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.42352662D+00-5.86289198D+00 2.20173925D+00
 Polarizability= 1.76112196D+02-6.70753231D+00 1.49082575D+02
                -3.74965349D+00-1.75519353D+00 1.42371864D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000338   -0.000013881   -0.000012406
      2        6          -0.000002724    0.000004730   -0.000001802
      3        6           0.000007274   -0.000004704    0.000007318
      4        1           0.000001083   -0.000001948   -0.000004402
      5        1           0.000004305   -0.000001839   -0.000009926
      6        1           0.000002894    0.000003931   -0.000000538
      7        7           0.000000930    0.000000427    0.000003160
      8        1          -0.000004701    0.000008275   -0.000008401
      9        1          -0.000001353   -0.000001288    0.000003615
     10        1           0.000005345    0.000002637   -0.000003756
     11        8          -0.000004114   -0.000006605   -0.000006596
     12        1          -0.000004942   -0.000010698   -0.000005667
     13        8          -0.000000206   -0.000003909    0.000001727
     14       29          -0.000006219    0.000000039   -0.000007209
     15       17           0.000001115   -0.000000391   -0.000000144
     16        6          -0.000000243   -0.000009129    0.000004487
     17        6           0.000000860    0.000005324    0.000004597
     18        6           0.000001251    0.000002184    0.000005214
     19        1          -0.000000072    0.000003171    0.000005964
     20        1           0.000002882    0.000004732    0.000004267
     21        1           0.000000660    0.000004068    0.000003629
     22        7          -0.000000323    0.000007943    0.000001849
     23        1           0.000001214    0.000001437    0.000003795
     24        1           0.000000591    0.000000945   -0.000001321
     25        1          -0.000001156    0.000002399    0.000002563
     26        8          -0.000001405    0.000000849    0.000005244
     27        1          -0.000004589    0.000001818    0.000005343
     28        8           0.000001304   -0.000000517   -0.000000602
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013881 RMS     0.000004629
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 13 15:03:42 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000020170 RMS     0.000004187
 Search for a local minimum.
 Step number   8 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .41872D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.59D-06 DEPred=-1.14D-06 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 1.94D-02 DXNew= 8.1694D-01 5.8243D-02
 Trust test= 1.40D+00 RLast= 1.94D-02 DXMaxT set to 4.86D-01
 ITU=  1  1  1  0 -1  1  1  0
     Eigenvalues ---    0.00104   0.00183   0.00263   0.00278   0.00285
     Eigenvalues ---    0.00313   0.00413   0.01172   0.01373   0.01519
     Eigenvalues ---    0.01933   0.02087   0.02373   0.02839   0.03323
     Eigenvalues ---    0.03638   0.03872   0.04028   0.04386   0.04517
     Eigenvalues ---    0.04624   0.04774   0.04785   0.04872   0.04904
     Eigenvalues ---    0.05046   0.05261   0.05539   0.05713   0.05786
     Eigenvalues ---    0.06120   0.06271   0.07273   0.08598   0.09580
     Eigenvalues ---    0.10526   0.10935   0.12488   0.13367   0.13549
     Eigenvalues ---    0.13976   0.14137   0.15708   0.16001   0.16441
     Eigenvalues ---    0.17011   0.17627   0.18353   0.20060   0.20934
     Eigenvalues ---    0.24680   0.24968   0.26045   0.29280   0.30433
     Eigenvalues ---    0.31220   0.33847   0.34091   0.35939   0.36065
     Eigenvalues ---    0.36192   0.36251   0.36295   0.36435   0.36754
     Eigenvalues ---    0.37089   0.37287   0.47242   0.47387   0.47690
     Eigenvalues ---    0.47800   0.49662   0.51592   0.55258   0.55709
     Eigenvalues ---    0.70570   0.82975   0.89476
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5
 RFO step:  Lambda=-9.43112614D-09.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  4.31D-05 SmlDif=  1.00D-05
 RMS Error=  0.2294563436D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.93336    0.01134    0.05356    0.00174
 Iteration  1 RMS(Cart)=  0.00071500 RMS(Int)=  0.00000039
 Iteration  2 RMS(Cart)=  0.00000027 RMS(Int)=  0.00000036
 ITry= 1 IFail=0 DXMaxC= 3.01D-03 DCOld= 1.00D+10 DXMaxT= 4.86D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85778   0.00000  -0.00001   0.00001   0.00000   2.85778
    R2        2.46045   0.00000   0.00000   0.00001   0.00000   2.46046
    R3        2.30444   0.00000   0.00000   0.00000   0.00000   2.30443
    R4        2.88780   0.00001   0.00001   0.00001   0.00002   2.88782
    R5        2.77908   0.00000  -0.00001   0.00002   0.00001   2.77909
    R6        2.05295  -0.00001  -0.00001  -0.00001  -0.00003   2.05292
    R7        2.04964   0.00000   0.00000   0.00000   0.00000   2.04964
    R8        2.05130   0.00000   0.00000   0.00000  -0.00001   2.05130
    R9        2.04871   0.00000   0.00000  -0.00001  -0.00001   2.04870
   R10        1.91102   0.00000   0.00001  -0.00001   0.00000   1.91102
   R11        1.90846   0.00000   0.00000   0.00000   0.00000   1.90846
   R12        3.92690   0.00000   0.00003   0.00003   0.00006   3.92696
   R13        1.81491   0.00000   0.00000   0.00000   0.00001   1.81491
   R14        3.80974   0.00000   0.00004  -0.00005  -0.00001   3.80973
   R15        4.29421   0.00000   0.00001  -0.00003  -0.00001   4.29420
   R16        3.85163   0.00000  -0.00002   0.00006   0.00004   3.85167
   R17        2.86000   0.00001   0.00000   0.00001   0.00000   2.86000
   R18        2.47579   0.00000   0.00000   0.00000   0.00000   2.47579
   R19        2.29188   0.00000   0.00000   0.00000   0.00000   2.29188
   R20        2.87556   0.00000   0.00000   0.00001   0.00001   2.87557
   R21        2.78389  -0.00001   0.00000   0.00000   0.00000   2.78389
   R22        2.05568   0.00000   0.00000   0.00000   0.00000   2.05568
   R23        2.04716   0.00000   0.00000   0.00000   0.00000   2.04716
   R24        2.05006   0.00000   0.00000   0.00000   0.00000   2.05006
   R25        2.05312   0.00000   0.00000   0.00000   0.00000   2.05312
   R26        1.90886   0.00000   0.00000   0.00000   0.00000   1.90885
   R27        1.91172   0.00000   0.00000   0.00000   0.00000   1.91172
   R28        1.81940   0.00000   0.00000   0.00000   0.00000   1.81940
    A1        2.09214   0.00000   0.00000  -0.00003  -0.00003   2.09211
    A2        2.11635   0.00000  -0.00003   0.00004   0.00001   2.11636
    A3        2.07421   0.00000   0.00003  -0.00001   0.00002   2.07424
    A4        1.92166   0.00001  -0.00004   0.00013   0.00009   1.92175
    A5        1.86647   0.00000  -0.00003   0.00007   0.00004   1.86650
    A6        1.89738  -0.00001   0.00005  -0.00015  -0.00010   1.89728
    A7        1.93777   0.00000  -0.00003   0.00002  -0.00001   1.93776
    A8        1.91063   0.00000  -0.00001   0.00001  -0.00001   1.91062
    A9        1.92918   0.00000   0.00006  -0.00007  -0.00001   1.92917
   A10        1.90239   0.00000  -0.00001  -0.00002  -0.00003   1.90236
   A11        1.93561   0.00000   0.00001  -0.00004  -0.00003   1.93558
   A12        1.94117   0.00001  -0.00001   0.00006   0.00005   1.94122
   A13        1.90342   0.00000  -0.00002   0.00004   0.00002   1.90343
   A14        1.88355   0.00000   0.00001   0.00000   0.00001   1.88357
   A15        1.89666  -0.00001   0.00002  -0.00004  -0.00003   1.89664
   A16        1.92028   0.00000   0.00000   0.00001   0.00001   1.92029
   A17        1.91203   0.00000   0.00000  -0.00001  -0.00001   1.91202
   A18        1.94047   0.00000  -0.00011   0.00013   0.00001   1.94048
   A19        1.85209   0.00000   0.00000   0.00002   0.00001   1.85210
   A20        1.86307   0.00000   0.00010   0.00005   0.00015   1.86322
   A21        1.97297   0.00000   0.00002  -0.00019  -0.00017   1.97280
   A22        1.98764   0.00000  -0.00003   0.00000  -0.00003   1.98761
   A23        2.03203   0.00000  -0.00005   0.00005   0.00000   2.03203
   A24        1.39219   0.00000   0.00001   0.00005   0.00006   1.39225
   A25        2.76368   0.00000  -0.00040   0.00007  -0.00032   2.76336
   A26        1.68507   0.00000   0.00005  -0.00012  -0.00007   1.68500
   A27        1.63442   0.00000   0.00006   0.00008   0.00013   1.63455
   A28        1.61924   0.00000   0.00004  -0.00001   0.00003   1.61927
   A29        1.98600   0.00000   0.00000  -0.00002  -0.00002   1.98599
   A30        2.14801   0.00000   0.00000   0.00002   0.00002   2.14804
   A31        2.14842   0.00000   0.00000  -0.00001  -0.00001   2.14842
   A32        1.98591   0.00000  -0.00002  -0.00004  -0.00006   1.98585
   A33        1.88678   0.00000   0.00000   0.00003   0.00003   1.88681
   A34        1.82840   0.00000   0.00001   0.00001   0.00002   1.82842
   A35        1.97576   0.00000   0.00001  -0.00002  -0.00002   1.97574
   A36        1.91114   0.00000   0.00000   0.00000   0.00001   1.91115
   A37        1.86652   0.00000   0.00000   0.00002   0.00002   1.86655
   A38        1.92841   0.00000   0.00000   0.00001   0.00000   1.92841
   A39        1.90863   0.00000   0.00001   0.00000   0.00001   1.90863
   A40        1.94117   0.00000  -0.00001  -0.00001  -0.00002   1.94115
   A41        1.89299   0.00000   0.00000   0.00001   0.00001   1.89300
   A42        1.89471   0.00000   0.00000  -0.00001  -0.00001   1.89470
   A43        1.89702   0.00000   0.00001   0.00000   0.00000   1.89703
   A44        1.95558  -0.00002  -0.00003   0.00006   0.00003   1.95561
   A45        1.89515   0.00001   0.00003  -0.00001   0.00001   1.89516
   A46        1.94633   0.00001  -0.00001  -0.00004  -0.00004   1.94628
   A47        1.90307   0.00001   0.00000   0.00002   0.00002   1.90308
   A48        1.91040   0.00000   0.00001  -0.00002  -0.00002   1.91038
   A49        1.84982   0.00000   0.00000  -0.00001  -0.00001   1.84981
   A50        1.92212   0.00000   0.00000   0.00000   0.00000   1.92213
   A51        3.07725   0.00000   0.00006  -0.00007  -0.00001   3.07724
   A52        3.29293   0.00001   0.00029   0.00002   0.00031   3.29324
    D1        1.30865   0.00001   0.00074  -0.00046   0.00028   1.30893
    D2       -2.86752   0.00001   0.00066  -0.00033   0.00034  -2.86718
    D3       -0.78429   0.00000   0.00075  -0.00045   0.00030  -0.78399
    D4       -1.79892   0.00000   0.00078  -0.00057   0.00020  -1.79872
    D5        0.30809   0.00000   0.00070  -0.00044   0.00027   0.30835
    D6        2.39132   0.00000   0.00079  -0.00056   0.00022   2.39155
    D7        0.08404   0.00000   0.00026  -0.00020   0.00006   0.08410
    D8       -3.09075   0.00001   0.00022  -0.00009   0.00013  -3.09062
    D9       -0.06002   0.00000  -0.00047  -0.00021  -0.00069  -0.06071
   D10        3.11525  -0.00001  -0.00044  -0.00032  -0.00076   3.11449
   D11       -3.11226   0.00000   0.00003   0.00018   0.00021  -3.11205
   D12        1.07520   0.00000   0.00006   0.00016   0.00023   1.07543
   D13       -1.03765   0.00000   0.00004   0.00020   0.00024  -1.03741
   D14        1.10732   0.00000   0.00011   0.00000   0.00011   1.10743
   D15       -0.98841   0.00000   0.00014  -0.00001   0.00013  -0.98828
   D16       -3.10126   0.00000   0.00012   0.00003   0.00014  -3.10111
   D17       -1.02737   0.00000   0.00007   0.00007   0.00014  -1.02723
   D18       -3.12309   0.00000   0.00009   0.00006   0.00015  -3.12294
   D19        1.04724   0.00000   0.00007   0.00010   0.00017   1.04741
   D20        1.67445  -0.00001  -0.00049   0.00096   0.00047   1.67492
   D21       -2.57904  -0.00001  -0.00049   0.00098   0.00049  -2.57855
   D22       -0.38575   0.00000  -0.00054   0.00082   0.00028  -0.38547
   D23       -2.51201   0.00001  -0.00058   0.00117   0.00060  -2.51141
   D24       -0.48232   0.00000  -0.00058   0.00119   0.00061  -0.48170
   D25        1.71097   0.00001  -0.00063   0.00103   0.00040   1.71137
   D26       -0.38813   0.00000  -0.00057   0.00115   0.00057  -0.38756
   D27        1.64156   0.00000  -0.00057   0.00116   0.00059   1.64215
   D28       -2.44833   0.00000  -0.00062   0.00100   0.00038  -2.44795
   D29        0.30094   0.00000   0.00029  -0.00075  -0.00046   0.30048
   D30       -0.98643   0.00000  -0.00025  -0.00105  -0.00130  -0.98772
   D31       -2.99199  -0.00001   0.00000  -0.00077  -0.00077  -2.99276
   D32       -1.79354   0.00000   0.00029  -0.00086  -0.00057  -1.79411
   D33       -3.08091   0.00000  -0.00025  -0.00116  -0.00140  -3.08231
   D34        1.19671  -0.00001   0.00000  -0.00088  -0.00088   1.19583
   D35        2.45989   0.00000   0.00022  -0.00081  -0.00059   2.45931
   D36        1.17253   0.00000  -0.00032  -0.00111  -0.00142   1.17111
   D37       -0.83304  -0.00001  -0.00007  -0.00083  -0.00090  -0.83393
   D38       -0.13961   0.00000   0.00009   0.00055   0.00063  -0.13898
   D39        2.63909   0.00000  -0.00035   0.00058   0.00023   2.63932
   D40       -2.28445   0.00000  -0.00020   0.00086   0.00066  -2.28380
   D41        1.86964   0.00000  -0.00020   0.00079   0.00059   1.87024
   D42       -0.18939   0.00000  -0.00029   0.00083   0.00055  -0.18884
   D43       -2.18711   0.00000  -0.00033   0.00029  -0.00004  -2.18715
   D44        1.99307   0.00000  -0.00032   0.00023  -0.00009   1.99297
   D45       -0.03878   0.00000  -0.00034   0.00028  -0.00007  -0.03884
   D46        1.29613   0.00000   0.00007   0.00027   0.00034   1.29647
   D47       -0.80687   0.00000   0.00007   0.00021   0.00028  -0.80659
   D48       -2.83872   0.00000   0.00005   0.00025   0.00031  -2.83841
   D49        0.69487   0.00000   0.00006   0.00018   0.00024   0.69511
   D50        2.90550   0.00000   0.00005   0.00015   0.00020   2.90570
   D51       -1.39186   0.00000   0.00006   0.00019   0.00025  -1.39161
   D52       -2.48713   0.00000   0.00007   0.00018   0.00025  -2.48688
   D53       -0.27650   0.00000   0.00006   0.00015   0.00021  -0.27629
   D54        1.70932   0.00000   0.00007   0.00019   0.00026   1.70958
   D55        3.08040   0.00000   0.00001  -0.00001   0.00000   3.08040
   D56       -0.02077   0.00000   0.00000  -0.00001  -0.00001  -0.02078
   D57       -1.03931   0.00000  -0.00005  -0.00004  -0.00009  -1.03941
   D58       -3.12170   0.00000  -0.00005  -0.00006  -0.00011  -3.12181
   D59        1.06619   0.00000  -0.00006  -0.00005  -0.00011   1.06608
   D60        3.08063   0.00000  -0.00004  -0.00003  -0.00007   3.08056
   D61        0.99825   0.00000  -0.00004  -0.00005  -0.00009   0.99816
   D62       -1.09706   0.00000  -0.00005  -0.00004  -0.00009  -1.09714
   D63        0.99984   0.00000  -0.00005  -0.00005  -0.00009   0.99974
   D64       -1.08254   0.00000  -0.00005  -0.00006  -0.00011  -1.08266
   D65        3.10534   0.00000  -0.00006  -0.00005  -0.00011   3.10523
   D66        0.60724   0.00000  -0.00007  -0.00027  -0.00034   0.60690
   D67        2.70565   0.00000  -0.00006  -0.00024  -0.00029   2.70535
   D68       -1.56125   0.00000  -0.00005  -0.00025  -0.00030  -1.56155
   D69        2.82376   0.00000  -0.00009  -0.00031  -0.00041   2.82335
   D70       -1.36102   0.00000  -0.00008  -0.00028  -0.00036  -1.36138
   D71        0.65527   0.00000  -0.00007  -0.00030  -0.00037   0.65490
   D72       -1.35314   0.00000  -0.00008  -0.00031  -0.00039  -1.35353
   D73        0.74526   0.00000  -0.00007  -0.00027  -0.00034   0.74492
   D74        2.76156   0.00000  -0.00006  -0.00029  -0.00035   2.76120
         Item               Value     Threshold  Converged?
 Maximum Force            0.000020     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.003006     0.001800     NO 
 RMS     Displacement     0.000715     0.001200     YES
 Predicted change in Energy=-3.611264D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 13 15:03:44 2021, MaxMem=  4294967296 cpu:        29.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.658069   -0.354110   -0.734630
      2          6           0        2.671484   -0.888942    0.679844
      3          6           0        3.574218   -0.025035    1.559638
      4          1           0        3.594393   -0.441340    2.560983
      5          1           0        3.206859    0.995301    1.607306
      6          1           0        4.591023   -0.010588    1.183832
      7          7           0        1.282294   -0.861329    1.161659
      8          1           0        3.049003   -1.907467    0.663643
      9          1           0        0.852715   -1.767584    1.031956
     10          1           0        1.272956   -0.686400    2.156262
     11          8           0        3.685797   -0.546729   -1.510466
     12          1           0        4.368647   -1.098745   -1.121384
     13          8           0        1.713067    0.289352   -1.158886
     14         29           0        0.141316    0.501972    0.085600
     15         17           0       -0.479642    2.498154   -0.805153
     16          6           0       -2.330882   -0.878815   -0.615910
     17          6           0       -2.726601    0.070068    0.494745
     18          6           0       -3.869096   -0.440848    1.360308
     19          1           0       -4.753505   -0.611997    0.758567
     20          1           0       -4.106241    0.299843    2.116631
     21          1           0       -3.602246   -1.370584    1.855073
     22          7           0       -1.516513    0.401022    1.267012
     23          1           0       -3.036036    0.979834   -0.015080
     24          1           0       -1.646832    1.296410    1.716061
     25          1           0       -1.399306   -0.270920    2.014123
     26          8           0       -3.347986   -1.464787   -1.197790
     27          1           0       -3.041620   -2.011877   -1.928396
     28          8           0       -1.181473   -1.047307   -0.964307
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512271   0.000000
     3  C    2.492245   1.528169   0.000000
     4  H    3.427153   2.142613   1.084623   0.000000
     5  H    2.758033   2.167298   1.085500   1.767376   0.000000
     6  H    2.744962   2.170286   1.084128   1.753672   1.762684
     7  N    2.397069   1.470632   2.471981   2.735014   2.711019
     8  H    2.126244   1.086359   2.149932   2.459040   3.056383
     9  H    2.894484   2.050346   3.274371   3.407880   3.675126
    10  H    3.222765   2.043701   2.467624   2.369161   2.620964
    11  O    1.302017   2.437909   3.116112   4.073838   3.511088
    12  H    1.905292   2.483708   2.995305   3.819879   3.630500
    13  O    1.219453   2.384926   3.309546   4.232107   3.222048
    14  Cu   2.782031   2.947799   3.772975   4.352138   3.457819
    15  Cl   4.240945   4.858727   5.328461   6.047251   4.654976
    16  C    5.017872   5.167470   6.350760   6.737427   6.254724
    17  C    5.539491   5.485735   6.390881   6.669771   6.107355
    18  C    6.855667   6.591131   7.457583   7.559450   7.224449
    19  H    7.564891   7.430570   8.386728   8.541969   8.165241
    20  H    7.369752   7.029590   7.707479   7.748973   7.363729
    21  H    6.850644   6.401002   7.307490   7.290639   7.212676
    22  N    4.690835   4.421322   5.116903   5.339035   4.772757
    23  H    5.892367   6.045745   6.869130   7.253856   6.450279
    24  H    5.221329   4.949481   5.387954   5.586064   4.864238
    25  H    4.901515   4.328231   5.000295   5.026443   4.794326
    26  O    6.125424   6.331755   7.589018   7.960681   7.542319
    27  H    6.054727   6.379926   7.738426   8.164422   7.783816
    28  O    3.908370   4.192087   5.480140   5.966889   5.481140
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.416422   0.000000
     8  H    2.499314   2.112744   0.000000
     9  H    4.133407   1.011266   2.231346   0.000000
    10  H    3.523054   1.009912   2.621690   1.615433   0.000000
    11  O    2.892425   3.607777   2.642700   3.997593   4.391606
    12  H    2.558819   3.846327   2.362586   4.176841   4.527283
    13  O    3.723026   2.625750   3.151564   3.125857   3.483676
    14  Cu   4.611803   2.078057   3.820232   2.559797   2.642060
    15  Cl   5.996790   4.273042   5.832511   4.831838   4.688599
    16  C    7.204559   4.026797   5.624815   3.693326   4.550781
    17  C    7.350440   4.169354   6.107108   4.059194   4.396514
    18  C    8.472891   5.172338   7.106082   4.915642   5.209082
    19  H    9.373514   6.054380   7.909892   5.730604   6.186867
    20  H    8.752651   5.594337   7.627641   5.481060   5.469005
    21  H    8.332455   4.959727   6.778411   4.547725   4.932181
    22  N    6.121956   3.072124   5.151418   3.220456   3.123202
    23  H    7.783981   4.839687   6.769407   4.875138   5.104750
    24  H    6.395495   3.680078   5.781287   4.012953   3.556751
    25  H    6.053197   2.875109   4.928441   2.876847   2.708101
    26  O    8.415146   5.231697   6.677003   4.765431   5.762695
    27  H    8.482238   5.437686   6.620065   4.897878   6.087437
    28  O    6.245879   3.259519   4.613786   2.939691   3.986531
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960411   0.000000
    13  O    2.171246   2.996720   0.000000
    14  Cu   4.026232   4.678614   2.016023   0.000000
    15  Cl   5.207654   6.045129   3.132395   2.272393   0.000000
    16  C    6.091875   6.722170   4.244168   2.917268   3.855752
    17  C    6.746863   7.370247   4.742703   2.928974   3.554456
    18  C    8.082634   8.628559   6.167663   4.312447   4.981501
    19  H    8.739256   9.326565   6.804822   5.064888   5.512183
    20  H    8.636457   9.179571   6.677834   4.712504   5.149914
    21  H    8.069768   8.512833   6.331815   4.544420   5.638668
    22  N    5.972993   6.526013   4.040747   2.038216   3.125209
    23  H    7.053341   7.770054   4.933460   3.214662   3.076469
    24  H    6.499582   7.069218   4.535240   2.546961   3.027051
    25  H    6.193309   6.617097   4.479816   2.586519   4.057322
    26  O    7.100331   7.725688   5.356563   4.206002   4.907796
    27  H    6.897787   7.509803   5.338056   4.528432   5.307144
    28  O    4.923331   5.552581   3.194194   2.291798   3.617760
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513449   0.000000
    18  C    2.542313   1.521686   0.000000
    19  H    2.798121   2.154798   1.083312   0.000000
    20  H    3.465244   2.141662   1.084843   1.759187   0.000000
    21  H    2.822048   2.166269   1.086467   1.761584   1.764299
    22  N    2.417970   1.473173   2.500419   3.429700   2.727413
    23  H    2.076732   1.087817   2.145698   2.466203   2.480306
    24  H    3.261536   2.039957   2.843076   3.769646   2.683710
    25  H    2.855598   2.046092   2.560510   3.597695   2.768353
    26  O    1.310132   2.367820   2.804259   2.555400   3.830699
    27  H    1.873925   3.210194   3.737435   3.479940   4.779090
    28  O    1.212811   2.400996   3.604850   3.989637   4.456597
                   21         22         23         24         25
    21  H    0.000000
    22  N    2.799050   0.000000
    23  H    3.056555   2.070685   0.000000
    24  H    3.309958   1.010122   2.242087   0.000000
    25  H    2.467286   1.011641   2.891528   1.614507   0.000000
    26  O    3.064880   3.593158   2.733549   4.359892   3.941960
    27  H    3.878168   4.284701   3.551217   5.115883   4.612112
    28  O    3.730087   2.681174   2.906843   3.590813   3.085655
                   26         27         28
    26  O    0.000000
    27  H    0.962784   0.000000
    28  O    2.218689   2.306514   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.39D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.665467   -0.165169   -0.785352
      2          6           0        2.646029   -1.186543    0.329717
      3          6           0        3.537408   -0.723903    1.481545
      4          1           0        3.534031   -1.482111    2.257121
      5          1           0        3.177092    0.211298    1.898537
      6          1           0        4.561711   -0.586110    1.154207
      7          7           0        1.247605   -1.319104    0.765145
      8          1           0        3.015878   -2.131881   -0.057225
      9          1           0        0.813722   -2.106205    0.301597
     10          1           0        1.219450   -1.525370    1.753368
     11          8           0        3.707198   -0.071467   -1.560765
     12          1           0        4.377706   -0.738408   -1.393440
     13          8           0        1.734292    0.603596   -0.955587
     14         29           0        0.139315    0.362690    0.253695
     15         17           0       -0.447924    2.555782    0.157428
     16          6           0       -2.328790   -0.622899   -0.949437
     17          6           0       -2.739580   -0.147827    0.427547
     18          6           0       -3.903334   -0.926401    1.023391
     19          1           0       -4.776655   -0.849142    0.387070
     20          1           0       -4.150016   -0.515589    1.996667
     21          1           0       -3.653804   -1.977146    1.142048
     22          7           0       -1.542876   -0.144732    1.286691
     23          1           0       -3.031534    0.890587    0.286818
     24          1           0       -1.675322    0.522104    2.033776
     25          1           0       -1.446072   -1.047469    1.732911
     26          8           0       -3.338398   -0.936247   -1.723356
     27          1           0       -3.021530   -1.177841   -2.599814
     28          8           0       -1.173892   -0.667097   -1.317090
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8292819      0.3158379      0.2989480
 Leave Link  202 at Tue Jul 13 15:03:45 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.6182976736 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2173
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.20D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     125
 GePol: Fraction of low-weight points (<1% of avg)   =       5.75%
 GePol: Cavity surface area                          =    295.493 Ang**2
 GePol: Cavity volume                                =    305.657 Ang**3
 Leave Link  301 at Tue Jul 13 15:03:45 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.28D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.43D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 13 15:03:46 2021, MaxMem=  4294967296 cpu:        23.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 13 15:03:47 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6816.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000444   -0.000012   -0.000017 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Tue Jul 13 15:03:49 2021, MaxMem=  4294967296 cpu:        29.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14165787.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   2170.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.50D-15 for   1829    320.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   2170.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.23D-13 for   1732   1656.
 E= -2747.59221071963    
 DIIS: error= 6.03D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59221071963     IErMin= 1 ErrMin= 6.03D-05
 ErrMax= 6.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-06 BMatP= 9.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.464 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=2.16D-05 MaxDP=1.64D-03              OVMax= 2.20D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.14D-05    CP:  1.00D+00
 E= -2747.59221189528     Delta-E=       -0.000001175658 Rises=F Damp=F
 DIIS: error= 4.25D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59221189528     IErMin= 2 ErrMin= 4.25D-06
 ErrMax= 4.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-08 BMatP= 9.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-01 0.104D+01
 Coeff:     -0.404D-01 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.88D-06 MaxDP=2.03D-04 DE=-1.18D-06 OVMax= 6.29D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.43D-06    CP:  1.00D+00  1.07D+00
 E= -2747.59221194229     Delta-E=       -0.000000047001 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59221194229     IErMin= 3 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 8.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.900D-02 0.613D-01 0.948D+00
 Coeff:     -0.900D-02 0.613D-01 0.948D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.25D-06 MaxDP=3.17D-04 DE=-4.70D-08 OVMax= 2.27D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.07D-06    CP:  1.00D+00  1.09D+00  8.05D-01
 E= -2747.59221194432     Delta-E=       -0.000000002034 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59221194432     IErMin= 3 ErrMin= 1.23D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.508D-03-0.117D+00 0.569D+00 0.547D+00
 Coeff:      0.508D-03-0.117D+00 0.569D+00 0.547D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.53D-04 DE=-2.03D-09 OVMax= 1.13D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.90D-07    CP:  1.00D+00  1.08D+00  9.51D-01  5.46D-01
 E= -2747.59221194646     Delta-E=       -0.000000002140 Rises=F Damp=F
 DIIS: error= 2.68D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59221194646     IErMin= 5 ErrMin= 2.68D-07
 ErrMax= 2.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.583D-03-0.476D-01 0.172D+00 0.204D+00 0.671D+00
 Coeff:      0.583D-03-0.476D-01 0.172D+00 0.204D+00 0.671D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=2.39D-05 DE=-2.14D-09 OVMax= 3.99D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.00D+00  1.08D+00  9.62D-01  6.34D-01  7.71D-01
 E= -2747.59221194651     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 2.36D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59221194651     IErMin= 6 ErrMin= 2.36D-07
 ErrMax= 2.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 3.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03 0.127D-01-0.893D-01-0.705D-01 0.314D+00 0.833D+00
 Coeff:      0.112D-03 0.127D-01-0.893D-01-0.705D-01 0.314D+00 0.833D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=1.98D-05 DE=-5.09D-11 OVMax= 5.28D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.13D-08    CP:  1.00D+00  1.08D+00  9.66D-01  5.86D-01  1.01D+00
                    CP:  1.20D+00
 E= -2747.59221194658     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 2.07D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59221194658     IErMin= 7 ErrMin= 2.07D-07
 ErrMax= 2.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-11 BMatP= 1.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.799D-04 0.154D-01-0.713D-01-0.709D-01-0.123D-01 0.328D+00
 Coeff-Com:  0.811D+00
 Coeff:     -0.799D-04 0.154D-01-0.713D-01-0.709D-01-0.123D-01 0.328D+00
 Coeff:      0.811D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=1.96D-05 DE=-7.00D-11 OVMax= 4.65D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.68D-08    CP:  1.00D+00  1.08D+00  9.63D-01  6.25D-01  9.69D-01
                    CP:  1.51D+00  1.31D+00
 E= -2747.59221194669     Delta-E=       -0.000000000110 Rises=F Damp=F
 DIIS: error= 1.94D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59221194669     IErMin= 8 ErrMin= 1.94D-07
 ErrMax= 1.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 5.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-03-0.149D-02 0.265D-01 0.148D-01-0.191D+00-0.391D+00
 Coeff-Com:  0.311D+00 0.123D+01
 Coeff:     -0.101D-03-0.149D-02 0.265D-01 0.148D-01-0.191D+00-0.391D+00
 Coeff:      0.311D+00 0.123D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=1.61D-05 DE=-1.10D-10 OVMax= 7.56D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.24D-08    CP:  1.00D+00  1.08D+00  9.61D-01  6.38D-01  1.02D+00
                    CP:  1.80D+00  1.99D+00  1.97D+00
 E= -2747.59221194683     Delta-E=       -0.000000000142 Rises=F Damp=F
 DIIS: error= 1.46D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59221194683     IErMin= 9 ErrMin= 1.46D-07
 ErrMax= 1.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 3.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03-0.217D-01 0.100D+00 0.980D-01 0.595D-02-0.495D+00
 Coeff-Com: -0.104D+01 0.561D-01 0.229D+01
 Coeff:      0.107D-03-0.217D-01 0.100D+00 0.980D-01 0.595D-02-0.495D+00
 Coeff:     -0.104D+01 0.561D-01 0.229D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.63D-07 MaxDP=5.42D-05 DE=-1.42D-10 OVMax= 1.70D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  1.00D+00  1.08D+00  9.64D-01  7.03D-01  9.90D-01
                    CP:  2.48D+00  3.00D+00  3.00D+00  2.92D+00
 E= -2747.59221194704     Delta-E=       -0.000000000212 Rises=F Damp=F
 DIIS: error= 5.96D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59221194704     IErMin=10 ErrMin= 5.96D-08
 ErrMax= 5.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-12 BMatP= 2.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.805D-04-0.690D-02 0.225D-01 0.274D-01 0.781D-01 0.727D-02
 Coeff-Com: -0.485D+00-0.473D+00 0.736D+00 0.109D+01
 Coeff:      0.805D-04-0.690D-02 0.225D-01 0.274D-01 0.781D-01 0.727D-02
 Coeff:     -0.485D+00-0.473D+00 0.736D+00 0.109D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.94D-07 MaxDP=2.96D-05 DE=-2.12D-10 OVMax= 8.11D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.47D-08    CP:  1.00D+00  1.08D+00  9.67D-01  7.37D-01  9.60D-01
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
 E= -2747.59221194697     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 2.73D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2747.59221194704     IErMin=11 ErrMin= 2.73D-08
 ErrMax= 2.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 5.68D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.740D-06 0.284D-02-0.157D-01-0.135D-01 0.190D-01 0.115D+00
 Coeff-Com:  0.916D-01-0.145D+00-0.317D+00 0.334D+00 0.928D+00
 Coeff:      0.740D-06 0.284D-02-0.157D-01-0.135D-01 0.190D-01 0.115D+00
 Coeff:      0.916D-01-0.145D+00-0.317D+00 0.334D+00 0.928D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.36D-08 MaxDP=1.09D-05 DE= 7.37D-11 OVMax= 2.17D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00  1.08D+00  9.66D-01  7.53D-01  9.53D-01
                    CP:  2.85D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.27D+00
 E= -2747.59221194704     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 1.97D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=10 EnMin= -2747.59221194704     IErMin=12 ErrMin= 1.97D-08
 ErrMax= 1.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-13 BMatP= 1.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.904D-05 0.206D-02-0.951D-02-0.904D-02-0.153D-02 0.493D-01
 Coeff-Com:  0.960D-01-0.683D-02-0.225D+00 0.191D-01 0.419D+00 0.667D+00
 Coeff:     -0.904D-05 0.206D-02-0.951D-02-0.904D-02-0.153D-02 0.493D-01
 Coeff:      0.960D-01-0.683D-02-0.225D+00 0.191D-01 0.419D+00 0.667D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=1.66D-06 DE=-7.37D-11 OVMax= 4.95D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.75D-09    CP:  1.00D+00  1.08D+00  9.66D-01  7.54D-01  9.51D-01
                    CP:  2.87D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.32D+00  1.15D+00
 E= -2747.59221194700     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 1.78D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=10 EnMin= -2747.59221194704     IErMin=13 ErrMin= 1.78D-08
 ErrMax= 1.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 4.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-05-0.856D-03 0.497D-02 0.435D-02-0.855D-02-0.382D-01
 Coeff-Com: -0.256D-01 0.595D-01 0.938D-01-0.129D+00-0.306D+00 0.721D-01
 Coeff-Com:  0.127D+01
 Coeff:     -0.139D-05-0.856D-03 0.497D-02 0.435D-02-0.855D-02-0.382D-01
 Coeff:     -0.256D-01 0.595D-01 0.938D-01-0.129D+00-0.306D+00 0.721D-01
 Coeff:      0.127D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=1.07D-06 DE= 4.82D-11 OVMax= 5.91D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.16D-09    CP:  1.00D+00  1.08D+00  9.67D-01  7.55D-01  9.43D-01
                    CP:  2.89D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.35D+00  1.38D+00  2.10D+00
 E= -2747.59221194699     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 1.54D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=10 EnMin= -2747.59221194704     IErMin=14 ErrMin= 1.54D-08
 ErrMax= 1.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 2.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.659D-05-0.176D-02 0.824D-02 0.786D-02-0.222D-03-0.455D-01
 Coeff-Com: -0.786D-01 0.183D-01 0.191D+00-0.435D-01-0.386D+00-0.495D+00
 Coeff-Com:  0.290D+00 0.154D+01
 Coeff:      0.659D-05-0.176D-02 0.824D-02 0.786D-02-0.222D-03-0.455D-01
 Coeff:     -0.786D-01 0.183D-01 0.191D+00-0.435D-01-0.386D+00-0.495D+00
 Coeff:      0.290D+00 0.154D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=2.09D-06 DE= 7.28D-12 OVMax= 8.42D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.23D-09    CP:  1.00D+00  1.08D+00  9.70D-01  7.56D-01  9.27D-01
                    CP:  2.90D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.40D+00  1.61D+00  3.00D+00  2.74D+00
 E= -2747.59221194697     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.09D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=10 EnMin= -2747.59221194704     IErMin=15 ErrMin= 1.09D-08
 ErrMax= 1.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-14 BMatP= 1.45D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.466D-05-0.139D-04-0.909D-03-0.540D-03 0.966D-02 0.141D-01
 Coeff-Com: -0.112D-01-0.552D-01 0.403D-02 0.109D+00 0.113D+00-0.321D+00
 Coeff-Com: -0.112D+01 0.754D+00 0.151D+01
 Coeff:      0.466D-05-0.139D-04-0.909D-03-0.540D-03 0.966D-02 0.141D-01
 Coeff:     -0.112D-01-0.552D-01 0.403D-02 0.109D+00 0.113D+00-0.321D+00
 Coeff:     -0.112D+01 0.754D+00 0.151D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.32D-08 MaxDP=2.29D-06 DE= 1.46D-11 OVMax= 1.11D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.63D-09    CP:  1.00D+00  1.08D+00  9.72D-01  7.56D-01  9.13D-01
                    CP:  2.92D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.48D+00  1.90D+00  3.00D+00  3.00D+00  2.68D+00
 E= -2747.59221194705     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 5.03D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59221194705     IErMin=16 ErrMin= 5.03D-09
 ErrMax= 5.03D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-14 BMatP= 8.34D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-05 0.927D-03-0.465D-02-0.440D-02 0.421D-02 0.270D-01
 Coeff-Com:  0.390D-01-0.313D-01-0.966D-01 0.613D-01 0.241D+00 0.144D+00
 Coeff-Com: -0.545D+00-0.523D+00 0.508D+00 0.118D+01
 Coeff:     -0.190D-05 0.927D-03-0.465D-02-0.440D-02 0.421D-02 0.270D-01
 Coeff:      0.390D-01-0.313D-01-0.966D-01 0.613D-01 0.241D+00 0.144D+00
 Coeff:     -0.545D+00-0.523D+00 0.508D+00 0.118D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=1.59D-06 DE=-8.09D-11 OVMax= 6.69D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.60D-09    CP:  1.00D+00  1.08D+00  9.74D-01  7.55D-01  9.05D-01
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.53D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00
 E= -2747.59221194701     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 1.13D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.59221194705     IErMin=17 ErrMin= 1.13D-09
 ErrMax= 1.13D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-15 BMatP= 2.24D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.86D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.88D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.917D-04 0.931D-05-0.829D-03-0.221D-02 0.352D-02 0.556D-02
 Coeff-Com: -0.366D-02-0.115D-01-0.208D-02 0.557D-01 0.124D+00-0.163D+00
 Coeff-Com: -0.181D+00 0.145D+00 0.103D+01
 Coeff:      0.917D-04 0.931D-05-0.829D-03-0.221D-02 0.352D-02 0.556D-02
 Coeff:     -0.366D-02-0.115D-01-0.208D-02 0.557D-01 0.124D+00-0.163D+00
 Coeff:     -0.181D+00 0.145D+00 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.69D-09 MaxDP=4.15D-07 DE= 4.82D-11 OVMax= 1.17D-07

 Error on total polarization charges =  0.01417
 SCF Done:  E(UBHandHLYP) =  -2747.59221195     A.U. after   17 cycles
            NFock= 17  Conv=0.37D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739162025045D+03 PE=-9.646633037244D+03 EE= 2.590260502579D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Jul 13 15:06:22 2021, MaxMem=  4294967296 cpu:      2422.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13031562D+03


 **** Warning!!: The largest beta MO coefficient is  0.12941675D+03

 Leave Link  801 at Tue Jul 13 15:06:22 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 13 15:06:24 2021, MaxMem=  4294967296 cpu:        22.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 13 15:06:24 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 13 15:10:50 2021, MaxMem=  4294967296 cpu:      4199.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 5.48D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.42D-01 1.54D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-03 5.49D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-05 5.33D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-07 4.08D-05.
     79 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-09 5.21D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.62D-11 4.66D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.68D-13 2.44D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.25D-15 3.60D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.95D-14 1.85D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.86 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 13 15:28:20 2021, MaxMem=  4294967296 cpu:     16764.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Tue Jul 13 15:28:30 2021, MaxMem=  4294967296 cpu:       155.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 13 15:28:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 13 15:32:02 2021, MaxMem=  4294967296 cpu:      3384.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.42313151D+00-5.86128507D+00 2.20687981D+00
 Polarizability= 1.76103221D+02-6.71246649D+00 1.49080892D+02
                -3.74579569D+00-1.75578122D+00 1.42382947D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000678   -0.000006153   -0.000006142
      2        6          -0.000002120    0.000000176   -0.000003683
      3        6           0.000003919   -0.000002664    0.000000346
      4        1           0.000001720   -0.000000490   -0.000004837
      5        1           0.000002484   -0.000001925   -0.000006079
      6        1           0.000001015   -0.000000134   -0.000003763
      7        7           0.000001519    0.000000024    0.000000053
      8        1          -0.000002058    0.000001471   -0.000004513
      9        1          -0.000000527   -0.000000458    0.000001319
     10        1           0.000002115    0.000000701   -0.000001336
     11        8          -0.000003381   -0.000006007   -0.000005649
     12        1          -0.000002643   -0.000007170   -0.000004275
     13        8          -0.000001264   -0.000003016   -0.000000764
     14       29          -0.000001089    0.000000142   -0.000002089
     15       17           0.000000657   -0.000001050   -0.000001930
     16        6          -0.000001105   -0.000002009    0.000003240
     17        6           0.000000104    0.000003091    0.000002956
     18        6           0.000001060    0.000003229    0.000004749
     19        1           0.000000073    0.000003614    0.000005880
     20        1           0.000002530    0.000004602    0.000004302
     21        1           0.000000589    0.000003993    0.000005135
     22        7           0.000000910    0.000003678    0.000001023
     23        1           0.000000497    0.000001642    0.000002610
     24        1           0.000002432    0.000002239    0.000000134
     25        1           0.000001715    0.000002296    0.000001806
     26        8          -0.000002524    0.000000662    0.000004956
     27        1          -0.000004221    0.000000299    0.000005125
     28        8          -0.000001729   -0.000000783    0.000001425
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007170 RMS     0.000002998
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 13 15:32:02 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000004796 RMS     0.000001290
 Search for a local minimum.
 Step number   9 out of a maximum of  164
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12902D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.99D-07 DEPred=-3.61D-08 R= 5.50D+00
 Trust test= 5.50D+00 RLast= 4.06D-03 DXMaxT set to 4.86D-01
 ITU=  0  1  1  1  0 -1  1  1  0
     Eigenvalues ---    0.00106   0.00184   0.00265   0.00278   0.00285
     Eigenvalues ---    0.00315   0.00415   0.01173   0.01374   0.01522
     Eigenvalues ---    0.01932   0.02089   0.02374   0.02840   0.03329
     Eigenvalues ---    0.03638   0.03873   0.04028   0.04385   0.04518
     Eigenvalues ---    0.04625   0.04774   0.04786   0.04872   0.04904
     Eigenvalues ---    0.05051   0.05262   0.05539   0.05714   0.05787
     Eigenvalues ---    0.06121   0.06272   0.07273   0.08599   0.09580
     Eigenvalues ---    0.10537   0.10935   0.12482   0.13367   0.13552
     Eigenvalues ---    0.13978   0.14139   0.15706   0.15999   0.16441
     Eigenvalues ---    0.17011   0.17630   0.18352   0.20062   0.20933
     Eigenvalues ---    0.24678   0.24967   0.26047   0.29285   0.30434
     Eigenvalues ---    0.31223   0.33848   0.34092   0.35939   0.36068
     Eigenvalues ---    0.36193   0.36251   0.36296   0.36435   0.36755
     Eigenvalues ---    0.37090   0.37288   0.47241   0.47387   0.47691
     Eigenvalues ---    0.47802   0.49662   0.51592   0.55257   0.55708
     Eigenvalues ---    0.70621   0.82975   0.89475
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-9.05064002D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.31D-05 SmlDif=  1.00D-05
 RMS Error=  0.6869059837D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.18852   -0.20997    0.01025    0.01125   -0.00005
 Iteration  1 RMS(Cart)=  0.00021920 RMS(Int)=  0.00000006
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000006
 ITry= 1 IFail=0 DXMaxC= 1.28D-03 DCOld= 1.00D+10 DXMaxT= 4.86D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85778   0.00000   0.00000   0.00000  -0.00001   2.85777
    R2        2.46046   0.00000   0.00000   0.00000   0.00000   2.46045
    R3        2.30443   0.00000   0.00000   0.00000   0.00000   2.30443
    R4        2.88782   0.00000   0.00001   0.00000   0.00001   2.88783
    R5        2.77909   0.00000   0.00000   0.00000   0.00000   2.77909
    R6        2.05292   0.00000  -0.00001   0.00000  -0.00001   2.05291
    R7        2.04964   0.00000   0.00000   0.00000   0.00000   2.04964
    R8        2.05130   0.00000   0.00000   0.00000   0.00000   2.05129
    R9        2.04870   0.00000   0.00000   0.00000   0.00000   2.04870
   R10        1.91102   0.00000   0.00000   0.00000   0.00000   1.91102
   R11        1.90846   0.00000   0.00000   0.00000   0.00000   1.90846
   R12        3.92696   0.00000   0.00001   0.00000   0.00001   3.92697
   R13        1.81491   0.00000   0.00000   0.00000   0.00000   1.81492
   R14        3.80973   0.00000   0.00000   0.00001   0.00001   3.80974
   R15        4.29420   0.00000   0.00000  -0.00001  -0.00001   4.29419
   R16        3.85167   0.00000   0.00000   0.00000   0.00000   3.85167
   R17        2.86000   0.00000   0.00000   0.00000   0.00000   2.86001
   R18        2.47579   0.00000   0.00000   0.00000   0.00000   2.47579
   R19        2.29188   0.00000   0.00000   0.00000   0.00000   2.29188
   R20        2.87557   0.00000   0.00000   0.00000   0.00000   2.87557
   R21        2.78389   0.00000   0.00000   0.00000   0.00000   2.78390
   R22        2.05568   0.00000   0.00000   0.00000   0.00000   2.05568
   R23        2.04716   0.00000   0.00000   0.00000   0.00000   2.04716
   R24        2.05006   0.00000   0.00000   0.00000   0.00000   2.05006
   R25        2.05312   0.00000   0.00000   0.00000   0.00000   2.05313
   R26        1.90885   0.00000   0.00000   0.00000   0.00000   1.90885
   R27        1.91172   0.00000   0.00000   0.00000   0.00000   1.91172
   R28        1.81940   0.00000   0.00000   0.00000   0.00000   1.81940
    A1        2.09211   0.00000  -0.00001   0.00000  -0.00001   2.09210
    A2        2.11636   0.00000   0.00000  -0.00001  -0.00001   2.11635
    A3        2.07424   0.00000   0.00001   0.00000   0.00002   2.07425
    A4        1.92175   0.00000   0.00001   0.00002   0.00003   1.92178
    A5        1.86650   0.00000   0.00000   0.00000   0.00000   1.86651
    A6        1.89728   0.00000  -0.00001  -0.00002  -0.00002   1.89725
    A7        1.93776   0.00000  -0.00001  -0.00002  -0.00002   1.93774
    A8        1.91062   0.00000  -0.00001   0.00001   0.00000   1.91063
    A9        1.92917   0.00000   0.00002   0.00000   0.00001   1.92919
   A10        1.90236   0.00000  -0.00001   0.00000  -0.00001   1.90234
   A11        1.93558   0.00000   0.00000  -0.00001  -0.00001   1.93557
   A12        1.94122   0.00000   0.00001   0.00001   0.00002   1.94124
   A13        1.90343   0.00000   0.00000   0.00000   0.00000   1.90343
   A14        1.88357   0.00000   0.00001   0.00001   0.00001   1.88358
   A15        1.89664   0.00000   0.00000  -0.00001   0.00000   1.89663
   A16        1.92029   0.00000   0.00000   0.00000   0.00000   1.92029
   A17        1.91202   0.00000   0.00000   0.00000   0.00000   1.91202
   A18        1.94048   0.00000  -0.00002   0.00000  -0.00003   1.94046
   A19        1.85210   0.00000   0.00000   0.00000   0.00000   1.85210
   A20        1.86322   0.00000   0.00004  -0.00001   0.00003   1.86325
   A21        1.97280   0.00000  -0.00002   0.00001  -0.00001   1.97279
   A22        1.98761   0.00000  -0.00002   0.00000  -0.00002   1.98759
   A23        2.03203   0.00000  -0.00001   0.00000  -0.00001   2.03202
   A24        1.39225   0.00000   0.00002   0.00000   0.00001   1.39226
   A25        2.76336   0.00000  -0.00013   0.00008  -0.00005   2.76331
   A26        1.68500   0.00000   0.00000  -0.00002  -0.00002   1.68497
   A27        1.63455   0.00000   0.00003   0.00000   0.00003   1.63459
   A28        1.61927   0.00000   0.00002   0.00000   0.00002   1.61928
   A29        1.98599   0.00000   0.00000   0.00000  -0.00001   1.98598
   A30        2.14804   0.00000   0.00000   0.00000   0.00001   2.14804
   A31        2.14842   0.00000   0.00000   0.00000   0.00000   2.14841
   A32        1.98585   0.00000  -0.00001   0.00000  -0.00002   1.98583
   A33        1.88681   0.00000   0.00000   0.00000   0.00001   1.88682
   A34        1.82842   0.00000   0.00001   0.00000   0.00001   1.82843
   A35        1.97574   0.00000   0.00000   0.00000   0.00000   1.97574
   A36        1.91115   0.00000   0.00000   0.00000   0.00000   1.91115
   A37        1.86655   0.00000   0.00000   0.00000   0.00001   1.86655
   A38        1.92841   0.00000   0.00000   0.00000   0.00000   1.92841
   A39        1.90863   0.00000   0.00000   0.00000   0.00000   1.90864
   A40        1.94115   0.00000   0.00000   0.00000   0.00000   1.94115
   A41        1.89300   0.00000   0.00000   0.00000   0.00000   1.89300
   A42        1.89470   0.00000   0.00000   0.00000   0.00000   1.89470
   A43        1.89703   0.00000   0.00000   0.00000   0.00000   1.89703
   A44        1.95561   0.00000   0.00000   0.00001   0.00002   1.95563
   A45        1.89516   0.00000   0.00001   0.00000   0.00001   1.89517
   A46        1.94628   0.00000  -0.00002  -0.00001  -0.00003   1.94625
   A47        1.90308   0.00000   0.00000   0.00000   0.00001   1.90309
   A48        1.91038   0.00000   0.00000   0.00000   0.00000   1.91038
   A49        1.84981   0.00000   0.00000   0.00000   0.00000   1.84981
   A50        1.92213   0.00000   0.00000   0.00000   0.00000   1.92213
   A51        3.07724   0.00000   0.00001  -0.00002  -0.00001   3.07723
   A52        3.29324   0.00000   0.00012  -0.00003   0.00010   3.29334
    D1        1.30893   0.00000   0.00024   0.00006   0.00030   1.30923
    D2       -2.86718   0.00000   0.00024   0.00005   0.00029  -2.86689
    D3       -0.78399   0.00000   0.00025   0.00004   0.00029  -0.78370
    D4       -1.79872   0.00000   0.00023   0.00004   0.00027  -1.79845
    D5        0.30835   0.00000   0.00023   0.00003   0.00026   0.30861
    D6        2.39155   0.00000   0.00024   0.00002   0.00026   2.39181
    D7        0.08410   0.00000   0.00008  -0.00006   0.00002   0.08412
    D8       -3.09062   0.00000   0.00008  -0.00004   0.00005  -3.09057
    D9       -0.06071   0.00000  -0.00026  -0.00003  -0.00030  -0.06101
   D10        3.11449   0.00000  -0.00027  -0.00006  -0.00033   3.11416
   D11       -3.11205   0.00000   0.00005   0.00004   0.00009  -3.11196
   D12        1.07543   0.00000   0.00007   0.00005   0.00011   1.07554
   D13       -1.03741   0.00000   0.00006   0.00005   0.00011  -1.03729
   D14        1.10743   0.00000   0.00005   0.00003   0.00008   1.10752
   D15       -0.98828   0.00000   0.00007   0.00004   0.00011  -0.98817
   D16       -3.10111   0.00000   0.00006   0.00005   0.00011  -3.10101
   D17       -1.02723   0.00000   0.00005   0.00004   0.00008  -1.02715
   D18       -3.12294   0.00000   0.00006   0.00005   0.00010  -3.12284
   D19        1.04741   0.00000   0.00005   0.00005   0.00010   1.04751
   D20        1.67492   0.00000  -0.00004  -0.00002  -0.00006   1.67486
   D21       -2.57855   0.00000  -0.00003  -0.00003  -0.00006  -2.57861
   D22       -0.38547   0.00000  -0.00007  -0.00001  -0.00009  -0.38556
   D23       -2.51141   0.00000  -0.00003   0.00000  -0.00003  -2.51145
   D24       -0.48170   0.00000  -0.00003  -0.00001  -0.00003  -0.48173
   D25        1.71137   0.00000  -0.00007   0.00001  -0.00006   1.71131
   D26       -0.38756   0.00000  -0.00004   0.00000  -0.00004  -0.38760
   D27        1.64215   0.00000  -0.00003  -0.00001  -0.00004   1.64212
   D28       -2.44795   0.00000  -0.00007   0.00001  -0.00007  -2.44802
   D29        0.30048   0.00000  -0.00003   0.00000  -0.00003   0.30045
   D30       -0.98772   0.00000  -0.00028   0.00007  -0.00021  -0.98793
   D31       -2.99276   0.00000  -0.00015   0.00003  -0.00013  -2.99289
   D32       -1.79411   0.00000  -0.00004   0.00000  -0.00004  -1.79415
   D33       -3.08231   0.00000  -0.00030   0.00008  -0.00022  -3.08253
   D34        1.19583   0.00000  -0.00017   0.00003  -0.00014   1.19570
   D35        2.45931   0.00000  -0.00006   0.00001  -0.00006   2.45925
   D36        1.17111   0.00000  -0.00031   0.00008  -0.00024   1.17087
   D37       -0.83393   0.00000  -0.00019   0.00003  -0.00015  -0.83409
   D38       -0.13898   0.00000   0.00016   0.00002   0.00018  -0.13880
   D39        2.63932   0.00000   0.00000   0.00011   0.00011   2.63943
   D40       -2.28380   0.00000   0.00007   0.00010   0.00017  -2.28362
   D41        1.87024   0.00000   0.00005   0.00008   0.00014   1.87037
   D42       -0.18884   0.00000   0.00003   0.00010   0.00013  -0.18871
   D43       -2.18715   0.00000  -0.00011   0.00008  -0.00002  -2.18717
   D44        1.99297   0.00000  -0.00012   0.00007  -0.00005   1.99292
   D45       -0.03884   0.00000  -0.00012   0.00008  -0.00004  -0.03888
   D46        1.29647   0.00000   0.00003   0.00000   0.00003   1.29650
   D47       -0.80659   0.00000   0.00002  -0.00001   0.00001  -0.80658
   D48       -2.83841   0.00000   0.00002   0.00000   0.00002  -2.83839
   D49        0.69511   0.00000   0.00004   0.00005   0.00009   0.69520
   D50        2.90570   0.00000   0.00003   0.00004   0.00008   2.90578
   D51       -1.39161   0.00000   0.00004   0.00005   0.00009  -1.39152
   D52       -2.48688   0.00000   0.00005   0.00004   0.00010  -2.48678
   D53       -0.27629   0.00000   0.00004   0.00004   0.00008  -0.27621
   D54        1.70958   0.00000   0.00005   0.00005   0.00010   1.70968
   D55        3.08040   0.00000   0.00002  -0.00001   0.00000   3.08040
   D56       -0.02078   0.00000   0.00001  -0.00001   0.00000  -0.02079
   D57       -1.03941   0.00000  -0.00002   0.00000  -0.00002  -1.03942
   D58       -3.12181   0.00000  -0.00002   0.00000  -0.00002  -3.12183
   D59        1.06608   0.00000  -0.00002   0.00000  -0.00002   1.06606
   D60        3.08056   0.00000  -0.00001   0.00000  -0.00001   3.08055
   D61        0.99816   0.00000  -0.00001   0.00000  -0.00001   0.99814
   D62       -1.09714   0.00000  -0.00001   0.00000  -0.00001  -1.09716
   D63        0.99974   0.00000  -0.00002   0.00000  -0.00002   0.99973
   D64       -1.08266   0.00000  -0.00002   0.00000  -0.00002  -1.08268
   D65        3.10523   0.00000  -0.00002   0.00000  -0.00002   3.10521
   D66        0.60690   0.00000  -0.00006  -0.00002  -0.00008   0.60682
   D67        2.70535   0.00000  -0.00004  -0.00001  -0.00005   2.70530
   D68       -1.56155   0.00000  -0.00004  -0.00001  -0.00005  -1.56160
   D69        2.82335   0.00000  -0.00008  -0.00003  -0.00010   2.82325
   D70       -1.36138   0.00000  -0.00006  -0.00002  -0.00007  -1.36145
   D71        0.65490   0.00000  -0.00006  -0.00002  -0.00007   0.65483
   D72       -1.35353   0.00000  -0.00007  -0.00003  -0.00010  -1.35363
   D73        0.74492   0.00000  -0.00005  -0.00002  -0.00007   0.74485
   D74        2.76120   0.00000  -0.00005  -0.00002  -0.00007   2.76114
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001284     0.001800     YES
 RMS     Displacement     0.000219     0.001200     YES
 Predicted change in Energy=-3.272458D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5123         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.302          -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2195         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5282         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4706         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0864         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0846         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0855         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0841         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0113         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0099         -DE/DX =    0.0                 !
 ! R12   R(7,14)                 2.0781         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9604         -DE/DX =    0.0                 !
 ! R14   R(13,14)                2.016          -DE/DX =    0.0                 !
 ! R15   R(14,15)                2.2724         -DE/DX =    0.0                 !
 ! R16   R(14,22)                2.0382         -DE/DX =    0.0                 !
 ! R17   R(16,17)                1.5134         -DE/DX =    0.0                 !
 ! R18   R(16,26)                1.3101         -DE/DX =    0.0                 !
 ! R19   R(16,28)                1.2128         -DE/DX =    0.0                 !
 ! R20   R(17,18)                1.5217         -DE/DX =    0.0                 !
 ! R21   R(17,22)                1.4732         -DE/DX =    0.0                 !
 ! R22   R(17,23)                1.0878         -DE/DX =    0.0                 !
 ! R23   R(18,19)                1.0833         -DE/DX =    0.0                 !
 ! R24   R(18,20)                1.0848         -DE/DX =    0.0                 !
 ! R25   R(18,21)                1.0865         -DE/DX =    0.0                 !
 ! R26   R(22,24)                1.0101         -DE/DX =    0.0                 !
 ! R27   R(22,25)                1.0116         -DE/DX =    0.0                 !
 ! R28   R(26,27)                0.9628         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             119.8688         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             121.2583         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            118.845          -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              110.1083         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              106.9428         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              108.706          -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              111.0254         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.4707         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              110.5334         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              108.9969         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              110.9007         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              111.2237         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              109.0587         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              107.9205         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              108.6693         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              110.0245         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             109.5509         -DE/DX =    0.0                 !
 ! A18   A(2,7,14)             111.1814         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             106.1177         -DE/DX =    0.0                 !
 ! A20   A(9,7,14)             106.7544         -DE/DX =    0.0                 !
 ! A21   A(10,7,14)            113.0329         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            113.8815         -DE/DX =    0.0                 !
 ! A23   A(1,13,14)            116.4268         -DE/DX =    0.0                 !
 ! A24   A(7,14,13)             79.7698         -DE/DX =    0.0                 !
 ! A25   A(7,14,15)            158.3289         -DE/DX =    0.0                 !
 ! A26   A(7,14,22)             96.5432         -DE/DX =    0.0                 !
 ! A27   A(13,14,15)            93.6531         -DE/DX =    0.0                 !
 ! A28   A(15,14,22)            92.7773         -DE/DX =    0.0                 !
 ! A29   A(17,16,26)           113.7887         -DE/DX =    0.0                 !
 ! A30   A(17,16,28)           123.0734         -DE/DX =    0.0                 !
 ! A31   A(26,16,28)           123.0952         -DE/DX =    0.0                 !
 ! A32   A(16,17,18)           113.7806         -DE/DX =    0.0                 !
 ! A33   A(16,17,22)           108.1062         -DE/DX =    0.0                 !
 ! A34   A(16,17,23)           104.761          -DE/DX =    0.0                 !
 ! A35   A(18,17,22)           113.2017         -DE/DX =    0.0                 !
 ! A36   A(18,17,23)           109.5006         -DE/DX =    0.0                 !
 ! A37   A(22,17,23)           106.9453         -DE/DX =    0.0                 !
 ! A38   A(17,18,19)           110.4899         -DE/DX =    0.0                 !
 ! A39   A(17,18,20)           109.3567         -DE/DX =    0.0                 !
 ! A40   A(17,18,21)           111.2198         -DE/DX =    0.0                 !
 ! A41   A(19,18,20)           108.461          -DE/DX =    0.0                 !
 ! A42   A(19,18,21)           108.5585         -DE/DX =    0.0                 !
 ! A43   A(20,18,21)           108.6917         -DE/DX =    0.0                 !
 ! A44   A(14,22,17)           112.0484         -DE/DX =    0.0                 !
 ! A45   A(14,22,24)           108.5847         -DE/DX =    0.0                 !
 ! A46   A(14,22,25)           111.5139         -DE/DX =    0.0                 !
 ! A47   A(17,22,24)           109.0385         -DE/DX =    0.0                 !
 ! A48   A(17,22,25)           109.4567         -DE/DX =    0.0                 !
 ! A49   A(24,22,25)           105.9864         -DE/DX =    0.0                 !
 ! A50   A(16,26,27)           110.1297         -DE/DX =    0.0                 !
 ! A51   L(13,14,22,7,-1)      176.313          -DE/DX =    0.0                 !
 ! A52   L(13,14,22,7,-2)      188.6887         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)            74.9962         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)          -164.2775         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)           -44.9193         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)          -103.059          -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)            17.6674         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)           137.0255         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)            4.8188         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)        -177.0792         -DE/DX =    0.0                 !
 ! D9    D(2,1,13,14)           -3.4784         -DE/DX =    0.0                 !
 ! D10   D(11,1,13,14)         178.447          -DE/DX =    0.0                 !
 ! D11   D(1,2,3,4)           -178.3072         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,5)             61.6175         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,6)            -59.4391         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,4)             63.4511         -DE/DX =    0.0                 !
 ! D15   D(7,2,3,5)            -56.6242         -DE/DX =    0.0                 !
 ! D16   D(7,2,3,6)           -177.6808         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,4)            -58.856          -DE/DX =    0.0                 !
 ! D18   D(8,2,3,5)           -178.9313         -DE/DX =    0.0                 !
 ! D19   D(8,2,3,6)             60.0121         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,9)             95.966          -DE/DX =    0.0                 !
 ! D21   D(1,2,7,10)          -147.74           -DE/DX =    0.0                 !
 ! D22   D(1,2,7,14)           -22.0861         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,9)           -143.8934         -DE/DX =    0.0                 !
 ! D24   D(3,2,7,10)           -27.5994         -DE/DX =    0.0                 !
 ! D25   D(3,2,7,14)            98.0546         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,9)            -22.2054         -DE/DX =    0.0                 !
 ! D27   D(8,2,7,10)            94.0885         -DE/DX =    0.0                 !
 ! D28   D(8,2,7,14)          -140.2575         -DE/DX =    0.0                 !
 ! D29   D(2,7,14,13)           17.216          -DE/DX =    0.0                 !
 ! D30   D(2,7,14,15)          -56.5924         -DE/DX =    0.0                 !
 ! D31   D(2,7,14,22)         -171.4727         -DE/DX =    0.0                 !
 ! D32   D(9,7,14,13)         -102.7951         -DE/DX =    0.0                 !
 ! D33   D(9,7,14,15)         -176.6035         -DE/DX =    0.0                 !
 ! D34   D(9,7,14,22)           68.5161         -DE/DX =    0.0                 !
 ! D35   D(10,7,14,13)         140.9079         -DE/DX =    0.0                 !
 ! D36   D(10,7,14,15)          67.0995         -DE/DX =    0.0                 !
 ! D37   D(10,7,14,22)         -47.7809         -DE/DX =    0.0                 !
 ! D38   D(1,13,14,7)           -7.963          -DE/DX =    0.0                 !
 ! D39   D(1,13,14,15)         151.222          -DE/DX =    0.0                 !
 ! D40   D(1,13,22,17)        -130.8518         -DE/DX =    0.0                 !
 ! D41   D(1,13,22,24)         107.1566         -DE/DX =    0.0                 !
 ! D42   D(1,13,22,25)         -10.8197         -DE/DX =    0.0                 !
 ! D43   D(7,14,22,17)        -125.3145         -DE/DX =    0.0                 !
 ! D44   D(7,14,22,24)         114.189          -DE/DX =    0.0                 !
 ! D45   D(7,14,22,25)          -2.2255         -DE/DX =    0.0                 !
 ! D46   D(15,14,22,17)         74.2823         -DE/DX =    0.0                 !
 ! D47   D(15,14,22,24)        -46.2142         -DE/DX =    0.0                 !
 ! D48   D(15,14,22,25)       -162.6288         -DE/DX =    0.0                 !
 ! D49   D(26,16,17,18)         39.8271         -DE/DX =    0.0                 !
 ! D50   D(26,16,17,22)        166.4845         -DE/DX =    0.0                 !
 ! D51   D(26,16,17,23)        -79.7334         -DE/DX =    0.0                 !
 ! D52   D(28,16,17,18)       -142.4877         -DE/DX =    0.0                 !
 ! D53   D(28,16,17,22)        -15.8303         -DE/DX =    0.0                 !
 ! D54   D(28,16,17,23)         97.9518         -DE/DX =    0.0                 !
 ! D55   D(17,16,26,27)        176.4938         -DE/DX =    0.0                 !
 ! D56   D(28,16,26,27)         -1.1908         -DE/DX =    0.0                 !
 ! D57   D(16,17,18,19)        -59.5536         -DE/DX =    0.0                 !
 ! D58   D(16,17,18,20)       -178.8663         -DE/DX =    0.0                 !
 ! D59   D(16,17,18,21)         61.0818         -DE/DX =    0.0                 !
 ! D60   D(22,17,18,19)        176.503          -DE/DX =    0.0                 !
 ! D61   D(22,17,18,20)         57.1903         -DE/DX =    0.0                 !
 ! D62   D(22,17,18,21)        -62.8616         -DE/DX =    0.0                 !
 ! D63   D(23,17,18,19)         57.2811         -DE/DX =    0.0                 !
 ! D64   D(23,17,18,20)        -62.0317         -DE/DX =    0.0                 !
 ! D65   D(23,17,18,21)        177.9164         -DE/DX =    0.0                 !
 ! D66   D(16,17,22,14)         34.7727         -DE/DX =    0.0                 !
 ! D67   D(16,17,22,24)        155.0053         -DE/DX =    0.0                 !
 ! D68   D(16,17,22,25)        -89.4702         -DE/DX =    0.0                 !
 ! D69   D(18,17,22,14)        161.7662         -DE/DX =    0.0                 !
 ! D70   D(18,17,22,24)        -78.0012         -DE/DX =    0.0                 !
 ! D71   D(18,17,22,25)         37.5233         -DE/DX =    0.0                 !
 ! D72   D(23,17,22,14)        -77.5518         -DE/DX =    0.0                 !
 ! D73   D(23,17,22,24)         42.6809         -DE/DX =    0.0                 !
 ! D74   D(23,17,22,25)        158.2053         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    4       0.415 Angstoms.
 Leave Link  103 at Tue Jul 13 15:32:03 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.658069   -0.354110   -0.734630
      2          6           0        2.671484   -0.888942    0.679844
      3          6           0        3.574218   -0.025035    1.559638
      4          1           0        3.594393   -0.441340    2.560983
      5          1           0        3.206859    0.995301    1.607306
      6          1           0        4.591023   -0.010588    1.183832
      7          7           0        1.282294   -0.861329    1.161659
      8          1           0        3.049003   -1.907467    0.663643
      9          1           0        0.852715   -1.767584    1.031956
     10          1           0        1.272956   -0.686400    2.156262
     11          8           0        3.685797   -0.546729   -1.510466
     12          1           0        4.368647   -1.098745   -1.121384
     13          8           0        1.713067    0.289352   -1.158886
     14         29           0        0.141316    0.501972    0.085600
     15         17           0       -0.479642    2.498154   -0.805153
     16          6           0       -2.330882   -0.878815   -0.615910
     17          6           0       -2.726601    0.070068    0.494745
     18          6           0       -3.869096   -0.440848    1.360308
     19          1           0       -4.753505   -0.611997    0.758567
     20          1           0       -4.106241    0.299843    2.116631
     21          1           0       -3.602246   -1.370584    1.855073
     22          7           0       -1.516513    0.401022    1.267012
     23          1           0       -3.036036    0.979834   -0.015080
     24          1           0       -1.646832    1.296410    1.716061
     25          1           0       -1.399306   -0.270920    2.014123
     26          8           0       -3.347986   -1.464787   -1.197790
     27          1           0       -3.041620   -2.011877   -1.928396
     28          8           0       -1.181473   -1.047307   -0.964307
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512271   0.000000
     3  C    2.492245   1.528169   0.000000
     4  H    3.427153   2.142613   1.084623   0.000000
     5  H    2.758033   2.167298   1.085500   1.767376   0.000000
     6  H    2.744962   2.170286   1.084128   1.753672   1.762684
     7  N    2.397069   1.470632   2.471981   2.735014   2.711019
     8  H    2.126244   1.086359   2.149932   2.459040   3.056383
     9  H    2.894484   2.050346   3.274371   3.407880   3.675126
    10  H    3.222765   2.043701   2.467624   2.369161   2.620964
    11  O    1.302017   2.437909   3.116112   4.073838   3.511088
    12  H    1.905292   2.483708   2.995305   3.819879   3.630500
    13  O    1.219453   2.384926   3.309546   4.232107   3.222048
    14  Cu   2.782031   2.947799   3.772975   4.352138   3.457819
    15  Cl   4.240945   4.858727   5.328461   6.047251   4.654976
    16  C    5.017872   5.167470   6.350760   6.737427   6.254724
    17  C    5.539491   5.485735   6.390881   6.669771   6.107355
    18  C    6.855667   6.591131   7.457583   7.559450   7.224449
    19  H    7.564891   7.430570   8.386728   8.541969   8.165241
    20  H    7.369752   7.029590   7.707479   7.748973   7.363729
    21  H    6.850644   6.401002   7.307490   7.290639   7.212676
    22  N    4.690835   4.421322   5.116903   5.339035   4.772757
    23  H    5.892367   6.045745   6.869130   7.253856   6.450279
    24  H    5.221329   4.949481   5.387954   5.586064   4.864238
    25  H    4.901515   4.328231   5.000295   5.026443   4.794326
    26  O    6.125424   6.331755   7.589018   7.960681   7.542319
    27  H    6.054727   6.379926   7.738426   8.164422   7.783816
    28  O    3.908370   4.192087   5.480140   5.966889   5.481140
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.416422   0.000000
     8  H    2.499314   2.112744   0.000000
     9  H    4.133407   1.011266   2.231346   0.000000
    10  H    3.523054   1.009912   2.621690   1.615433   0.000000
    11  O    2.892425   3.607777   2.642700   3.997593   4.391606
    12  H    2.558819   3.846327   2.362586   4.176841   4.527283
    13  O    3.723026   2.625750   3.151564   3.125857   3.483676
    14  Cu   4.611803   2.078057   3.820232   2.559797   2.642060
    15  Cl   5.996790   4.273042   5.832511   4.831838   4.688599
    16  C    7.204559   4.026797   5.624815   3.693326   4.550781
    17  C    7.350440   4.169354   6.107108   4.059194   4.396514
    18  C    8.472891   5.172338   7.106082   4.915642   5.209082
    19  H    9.373514   6.054380   7.909892   5.730604   6.186867
    20  H    8.752651   5.594337   7.627641   5.481060   5.469005
    21  H    8.332455   4.959727   6.778411   4.547725   4.932181
    22  N    6.121956   3.072124   5.151418   3.220456   3.123202
    23  H    7.783981   4.839687   6.769407   4.875138   5.104750
    24  H    6.395495   3.680078   5.781287   4.012953   3.556751
    25  H    6.053197   2.875109   4.928441   2.876847   2.708101
    26  O    8.415146   5.231697   6.677003   4.765431   5.762695
    27  H    8.482238   5.437686   6.620065   4.897878   6.087437
    28  O    6.245879   3.259519   4.613786   2.939691   3.986531
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960411   0.000000
    13  O    2.171246   2.996720   0.000000
    14  Cu   4.026232   4.678614   2.016023   0.000000
    15  Cl   5.207654   6.045129   3.132395   2.272393   0.000000
    16  C    6.091875   6.722170   4.244168   2.917268   3.855752
    17  C    6.746863   7.370247   4.742703   2.928974   3.554456
    18  C    8.082634   8.628559   6.167663   4.312447   4.981501
    19  H    8.739256   9.326565   6.804822   5.064888   5.512183
    20  H    8.636457   9.179571   6.677834   4.712504   5.149914
    21  H    8.069768   8.512833   6.331815   4.544420   5.638668
    22  N    5.972993   6.526013   4.040747   2.038216   3.125209
    23  H    7.053341   7.770054   4.933460   3.214662   3.076469
    24  H    6.499582   7.069218   4.535240   2.546961   3.027051
    25  H    6.193309   6.617097   4.479816   2.586519   4.057322
    26  O    7.100331   7.725688   5.356563   4.206002   4.907796
    27  H    6.897787   7.509803   5.338056   4.528432   5.307144
    28  O    4.923331   5.552581   3.194194   2.291798   3.617760
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513449   0.000000
    18  C    2.542313   1.521686   0.000000
    19  H    2.798121   2.154798   1.083312   0.000000
    20  H    3.465244   2.141662   1.084843   1.759187   0.000000
    21  H    2.822048   2.166269   1.086467   1.761584   1.764299
    22  N    2.417970   1.473173   2.500419   3.429700   2.727413
    23  H    2.076732   1.087817   2.145698   2.466203   2.480306
    24  H    3.261536   2.039957   2.843076   3.769646   2.683710
    25  H    2.855598   2.046092   2.560510   3.597695   2.768353
    26  O    1.310132   2.367820   2.804259   2.555400   3.830699
    27  H    1.873925   3.210194   3.737435   3.479940   4.779090
    28  O    1.212811   2.400996   3.604850   3.989637   4.456597
                   21         22         23         24         25
    21  H    0.000000
    22  N    2.799050   0.000000
    23  H    3.056555   2.070685   0.000000
    24  H    3.309958   1.010122   2.242087   0.000000
    25  H    2.467286   1.011641   2.891528   1.614507   0.000000
    26  O    3.064880   3.593158   2.733549   4.359892   3.941960
    27  H    3.878168   4.284701   3.551217   5.115883   4.612112
    28  O    3.730087   2.681174   2.906843   3.590813   3.085655
                   26         27         28
    26  O    0.000000
    27  H    0.962784   0.000000
    28  O    2.218689   2.306514   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.04D-14
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.665467   -0.165169   -0.785352
      2          6           0        2.646029   -1.186543    0.329717
      3          6           0        3.537408   -0.723903    1.481545
      4          1           0        3.534031   -1.482111    2.257121
      5          1           0        3.177092    0.211298    1.898537
      6          1           0        4.561711   -0.586110    1.154207
      7          7           0        1.247605   -1.319104    0.765145
      8          1           0        3.015878   -2.131881   -0.057225
      9          1           0        0.813722   -2.106205    0.301597
     10          1           0        1.219450   -1.525370    1.753368
     11          8           0        3.707198   -0.071467   -1.560765
     12          1           0        4.377706   -0.738408   -1.393440
     13          8           0        1.734292    0.603596   -0.955587
     14         29           0        0.139315    0.362690    0.253695
     15         17           0       -0.447924    2.555782    0.157428
     16          6           0       -2.328790   -0.622899   -0.949437
     17          6           0       -2.739580   -0.147827    0.427547
     18          6           0       -3.903334   -0.926401    1.023391
     19          1           0       -4.776655   -0.849142    0.387070
     20          1           0       -4.150016   -0.515589    1.996667
     21          1           0       -3.653804   -1.977146    1.142048
     22          7           0       -1.542876   -0.144732    1.286691
     23          1           0       -3.031534    0.890587    0.286818
     24          1           0       -1.675322    0.522104    2.033776
     25          1           0       -1.446072   -1.047469    1.732911
     26          8           0       -3.338398   -0.936247   -1.723356
     27          1           0       -3.021530   -1.177841   -2.599814
     28          8           0       -1.173892   -0.667097   -1.317090
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8292819      0.3158379      0.2989480
 Leave Link  202 at Tue Jul 13 15:32:03 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42185-102.74918 -39.82336 -34.88880 -34.88111
 Alpha  occ. eigenvalues --  -34.85124 -19.80343 -19.78832 -19.76142 -19.74052
 Alpha  occ. eigenvalues --  -14.88196 -14.87759 -10.79732 -10.78073 -10.68811
 Alpha  occ. eigenvalues --  -10.67594 -10.61723 -10.60413  -9.82711  -7.47778
 Alpha  occ. eigenvalues --   -7.47469  -7.47447  -4.80504  -3.25754  -3.24249
 Alpha  occ. eigenvalues --   -3.18228  -1.32112  -1.30539  -1.22997  -1.20701
 Alpha  occ. eigenvalues --   -1.09124  -1.08480  -0.91191  -0.90439  -0.86841
 Alpha  occ. eigenvalues --   -0.80451  -0.80186  -0.77135  -0.73184  -0.66460
 Alpha  occ. eigenvalues --   -0.65692  -0.64469  -0.64217  -0.63104  -0.61516
 Alpha  occ. eigenvalues --   -0.59985  -0.59323  -0.58643  -0.57755  -0.56354
 Alpha  occ. eigenvalues --   -0.55632  -0.54550  -0.54039  -0.53673  -0.52207
 Alpha  occ. eigenvalues --   -0.51696  -0.50605  -0.49493  -0.48435  -0.47725
 Alpha  occ. eigenvalues --   -0.46847  -0.45244  -0.44694  -0.43741  -0.43311
 Alpha  occ. eigenvalues --   -0.42237  -0.40391  -0.39485  -0.35266  -0.34423
 Alpha  occ. eigenvalues --   -0.34197
 Alpha virt. eigenvalues --   -0.00592   0.00153   0.00911   0.01851   0.02002
 Alpha virt. eigenvalues --    0.02376   0.03475   0.03680   0.04457   0.04933
 Alpha virt. eigenvalues --    0.05381   0.05797   0.05950   0.06649   0.07539
 Alpha virt. eigenvalues --    0.07747   0.08174   0.08482   0.08864   0.09621
 Alpha virt. eigenvalues --    0.10419   0.10678   0.11096   0.11539   0.11699
 Alpha virt. eigenvalues --    0.12363   0.12932   0.13179   0.13250   0.13584
 Alpha virt. eigenvalues --    0.14380   0.14667   0.15540   0.15938   0.15999
 Alpha virt. eigenvalues --    0.16399   0.16666   0.16806   0.17254   0.17614
 Alpha virt. eigenvalues --    0.17892   0.18459   0.18747   0.19013   0.19710
 Alpha virt. eigenvalues --    0.20260   0.20785   0.21415   0.21596   0.22229
 Alpha virt. eigenvalues --    0.22570   0.23326   0.23717   0.24318   0.24533
 Alpha virt. eigenvalues --    0.25055   0.25408   0.26122   0.26647   0.26819
 Alpha virt. eigenvalues --    0.27202   0.27364   0.27952   0.28937   0.29228
 Alpha virt. eigenvalues --    0.29699   0.30558   0.30609   0.31304   0.31706
 Alpha virt. eigenvalues --    0.32320   0.32519   0.33191   0.34185   0.34549
 Alpha virt. eigenvalues --    0.34893   0.35157   0.36190   0.36788   0.36983
 Alpha virt. eigenvalues --    0.37873   0.38368   0.38823   0.39786   0.40754
 Alpha virt. eigenvalues --    0.40966   0.42291   0.42838   0.43554   0.44523
 Alpha virt. eigenvalues --    0.45024   0.45891   0.45993   0.47296   0.47702
 Alpha virt. eigenvalues --    0.48759   0.49462   0.50885   0.52349   0.53703
 Alpha virt. eigenvalues --    0.54632   0.56911   0.58117   0.59033   0.61159
 Alpha virt. eigenvalues --    0.64138   0.65827   0.71693   0.73828   0.75000
 Alpha virt. eigenvalues --    0.76398   0.77210   0.77928   0.78797   0.80630
 Alpha virt. eigenvalues --    0.81842   0.82379   0.83827   0.84277   0.85217
 Alpha virt. eigenvalues --    0.85840   0.86673   0.87715   0.88076   0.88539
 Alpha virt. eigenvalues --    0.92303   0.94627   0.96354   0.97049   0.99648
 Alpha virt. eigenvalues --    1.01471   1.02603   1.03703   1.05277   1.05980
 Alpha virt. eigenvalues --    1.06074   1.07707   1.07920   1.08670   1.09724
 Alpha virt. eigenvalues --    1.10263   1.11413   1.12047   1.12854   1.14537
 Alpha virt. eigenvalues --    1.15693   1.16817   1.17415   1.19229   1.21098
 Alpha virt. eigenvalues --    1.21362   1.23355   1.23832   1.24261   1.25009
 Alpha virt. eigenvalues --    1.26247   1.28344   1.29885   1.30930   1.31814
 Alpha virt. eigenvalues --    1.32202   1.35024   1.36682   1.37255   1.38366
 Alpha virt. eigenvalues --    1.41613   1.42684   1.44416   1.45099   1.46126
 Alpha virt. eigenvalues --    1.48686   1.49888   1.51436   1.54052   1.55681
 Alpha virt. eigenvalues --    1.56276   1.58901   1.60383   1.62908   1.63989
 Alpha virt. eigenvalues --    1.65734   1.67094   1.68220   1.71173   1.72487
 Alpha virt. eigenvalues --    1.73325   1.78017   1.79724   1.82691   1.83155
 Alpha virt. eigenvalues --    1.84940   1.87311   1.88700   1.91478   1.92679
 Alpha virt. eigenvalues --    1.93556   1.95191   1.95544   1.98477   1.99907
 Alpha virt. eigenvalues --    2.00703   2.01416   2.02600   2.04166   2.06956
 Alpha virt. eigenvalues --    2.08397   2.09887   2.10820   2.13702   2.14889
 Alpha virt. eigenvalues --    2.15627   2.16402   2.18154   2.18698   2.20877
 Alpha virt. eigenvalues --    2.22860   2.24237   2.25649   2.25931   2.28064
 Alpha virt. eigenvalues --    2.30779   2.34845   2.35940   2.37474   2.39767
 Alpha virt. eigenvalues --    2.40402   2.41442   2.41870   2.43099   2.44523
 Alpha virt. eigenvalues --    2.45868   2.46626   2.47791   2.49376   2.50589
 Alpha virt. eigenvalues --    2.51081   2.53358   2.54731   2.56512   2.57288
 Alpha virt. eigenvalues --    2.57866   2.60055   2.62035   2.63467   2.64566
 Alpha virt. eigenvalues --    2.65326   2.68124   2.69080   2.70411   2.72668
 Alpha virt. eigenvalues --    2.72891   2.74917   2.77678   2.78716   2.79923
 Alpha virt. eigenvalues --    2.80673   2.81608   2.83473   2.84531   2.85667
 Alpha virt. eigenvalues --    2.87051   2.87714   2.90917   2.91997   2.92083
 Alpha virt. eigenvalues --    2.98560   3.00437   3.01412   3.01962   3.03443
 Alpha virt. eigenvalues --    3.04826   3.06473   3.07581   3.10827   3.12645
 Alpha virt. eigenvalues --    3.15602   3.18598   3.23209   3.25610   3.35999
 Alpha virt. eigenvalues --    3.37980   3.40792   3.41158   3.49477   3.50175
 Alpha virt. eigenvalues --    3.51485   3.54471   3.60305   3.61260   3.63074
 Alpha virt. eigenvalues --    3.63751   3.66623   3.67499   3.70541   3.72098
 Alpha virt. eigenvalues --    4.02865   4.08126   4.20096   4.46294   4.49923
 Alpha virt. eigenvalues --    4.52207   4.59531   4.60426   4.65577   4.67920
 Alpha virt. eigenvalues --    4.69464   4.74772   4.87651   4.89918   4.93006
 Alpha virt. eigenvalues --    4.97199  40.77823
  Beta  occ. eigenvalues -- -325.42145-102.74854 -39.79464 -34.85128 -34.84959
  Beta  occ. eigenvalues --  -34.84334 -19.80339 -19.78832 -19.75959 -19.74054
  Beta  occ. eigenvalues --  -14.88015 -14.87512 -10.79735 -10.78070 -10.68813
  Beta  occ. eigenvalues --  -10.67601 -10.61723 -10.60406  -9.82649  -7.47569
  Beta  occ. eigenvalues --   -7.47430  -7.47411  -4.73997  -3.16133  -3.15157
  Beta  occ. eigenvalues --   -3.14910  -1.31997  -1.30539  -1.22735  -1.20701
  Beta  occ. eigenvalues --   -1.08820  -1.08082  -0.91107  -0.90312  -0.86328
  Beta  occ. eigenvalues --   -0.80376  -0.80162  -0.76898  -0.73141  -0.65632
  Beta  occ. eigenvalues --   -0.65383  -0.64253  -0.63029  -0.62499  -0.59991
  Beta  occ. eigenvalues --   -0.59533  -0.58483  -0.57585  -0.55722  -0.54319
  Beta  occ. eigenvalues --   -0.53206  -0.52127  -0.51800  -0.51074  -0.50865
  Beta  occ. eigenvalues --   -0.50029  -0.49125  -0.48413  -0.47810  -0.46755
  Beta  occ. eigenvalues --   -0.45212  -0.44461  -0.43607  -0.43280  -0.42569
  Beta  occ. eigenvalues --   -0.41247  -0.39248  -0.37508  -0.34204  -0.34125
  Beta virt. eigenvalues --   -0.03945  -0.00568   0.00188   0.00928   0.01858
  Beta virt. eigenvalues --    0.02014   0.02417   0.03516   0.03684   0.04462
  Beta virt. eigenvalues --    0.04975   0.05421   0.05813   0.05969   0.06656
  Beta virt. eigenvalues --    0.07577   0.07761   0.08191   0.08509   0.08907
  Beta virt. eigenvalues --    0.09650   0.10436   0.10686   0.11146   0.11562
  Beta virt. eigenvalues --    0.11709   0.12423   0.12968   0.13200   0.13262
  Beta virt. eigenvalues --    0.13600   0.14412   0.14677   0.15654   0.15962
  Beta virt. eigenvalues --    0.16068   0.16447   0.16720   0.16886   0.17267
  Beta virt. eigenvalues --    0.17630   0.17916   0.18470   0.18766   0.19027
  Beta virt. eigenvalues --    0.19734   0.20309   0.20815   0.21437   0.21661
  Beta virt. eigenvalues --    0.22285   0.22606   0.23379   0.23765   0.24381
  Beta virt. eigenvalues --    0.24639   0.25102   0.25441   0.26173   0.26673
  Beta virt. eigenvalues --    0.26881   0.27239   0.27431   0.28037   0.28986
  Beta virt. eigenvalues --    0.29248   0.29777   0.30634   0.30640   0.31323
  Beta virt. eigenvalues --    0.31748   0.32368   0.32564   0.33235   0.34259
  Beta virt. eigenvalues --    0.34589   0.34935   0.35194   0.36284   0.36864
  Beta virt. eigenvalues --    0.37033   0.37960   0.38388   0.38890   0.39895
  Beta virt. eigenvalues --    0.40936   0.41073   0.42325   0.42923   0.43575
  Beta virt. eigenvalues --    0.44560   0.45076   0.45931   0.46032   0.47312
  Beta virt. eigenvalues --    0.47747   0.48912   0.49537   0.50960   0.52462
  Beta virt. eigenvalues --    0.53858   0.54706   0.57138   0.58266   0.59160
  Beta virt. eigenvalues --    0.61287   0.64619   0.65926   0.71846   0.73870
  Beta virt. eigenvalues --    0.75038   0.76618   0.77323   0.78027   0.78818
  Beta virt. eigenvalues --    0.80672   0.81942   0.82457   0.83911   0.84314
  Beta virt. eigenvalues --    0.85282   0.85886   0.86709   0.87927   0.88116
  Beta virt. eigenvalues --    0.88938   0.92359   0.94725   0.96471   0.97105
  Beta virt. eigenvalues --    0.99925   1.01660   1.02742   1.03807   1.05522
  Beta virt. eigenvalues --    1.06130   1.06331   1.07779   1.08184   1.08834
  Beta virt. eigenvalues --    1.09843   1.10434   1.11556   1.12142   1.13010
  Beta virt. eigenvalues --    1.14778   1.15816   1.16906   1.17601   1.19402
  Beta virt. eigenvalues --    1.21165   1.21485   1.23424   1.23857   1.24334
  Beta virt. eigenvalues --    1.25054   1.26385   1.28373   1.29929   1.31058
  Beta virt. eigenvalues --    1.31876   1.32248   1.35153   1.36783   1.37450
  Beta virt. eigenvalues --    1.38418   1.41718   1.42756   1.44482   1.45207
  Beta virt. eigenvalues --    1.46160   1.48745   1.49946   1.51500   1.54192
  Beta virt. eigenvalues --    1.55815   1.56402   1.59023   1.60420   1.63039
  Beta virt. eigenvalues --    1.64053   1.65917   1.67157   1.68354   1.71290
  Beta virt. eigenvalues --    1.72587   1.73564   1.78276   1.79912   1.82813
  Beta virt. eigenvalues --    1.83304   1.85136   1.87456   1.88766   1.91597
  Beta virt. eigenvalues --    1.92772   1.93692   1.95296   1.95693   1.98520
  Beta virt. eigenvalues --    1.99960   2.00954   2.01473   2.02920   2.04229
  Beta virt. eigenvalues --    2.07131   2.08549   2.10146   2.10915   2.13816
  Beta virt. eigenvalues --    2.14923   2.15699   2.16476   2.18552   2.18867
  Beta virt. eigenvalues --    2.21074   2.23058   2.24405   2.25713   2.26004
  Beta virt. eigenvalues --    2.28107   2.31176   2.35187   2.36083   2.37736
  Beta virt. eigenvalues --    2.39989   2.40833   2.41805   2.42128   2.43273
  Beta virt. eigenvalues --    2.45010   2.46021   2.46744   2.48016   2.49441
  Beta virt. eigenvalues --    2.50755   2.51271   2.53490   2.55373   2.56982
  Beta virt. eigenvalues --    2.57701   2.58127   2.60562   2.62647   2.63944
  Beta virt. eigenvalues --    2.64739   2.65813   2.68385   2.69187   2.71244
  Beta virt. eigenvalues --    2.72816   2.73433   2.75407   2.78336   2.78833
  Beta virt. eigenvalues --    2.80501   2.81117   2.81881   2.83620   2.84657
  Beta virt. eigenvalues --    2.85800   2.87167   2.88223   2.92004   2.92340
  Beta virt. eigenvalues --    2.93588   2.98749   3.00536   3.01693   3.02180
  Beta virt. eigenvalues --    3.04295   3.04995   3.06627   3.08843   3.11041
  Beta virt. eigenvalues --    3.12806   3.15836   3.18786   3.23281   3.25646
  Beta virt. eigenvalues --    3.36301   3.38008   3.40804   3.41169   3.49510
  Beta virt. eigenvalues --    3.50264   3.51586   3.54526   3.60310   3.61276
  Beta virt. eigenvalues --    3.63089   3.63762   3.66674   3.67537   3.70627
  Beta virt. eigenvalues --    3.72172   4.03449   4.09798   4.21709   4.46380
  Beta virt. eigenvalues --    4.49978   4.52270   4.59599   4.60567   4.65698
  Beta virt. eigenvalues --    4.67940   4.69546   4.74870   4.87739   4.90014
  Beta virt. eigenvalues --    4.93057   4.97246  40.79750
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.450969  -0.743222   0.196673   0.003261  -0.029781   0.006222
     2  C   -0.743222   7.560992  -0.704750  -0.075845   0.024248  -0.102666
     3  C    0.196673  -0.704750   5.716808   0.443524   0.358920   0.453504
     4  H    0.003261  -0.075845   0.443524   0.513582  -0.049808  -0.012668
     5  H   -0.029781   0.024248   0.358920  -0.049808   0.556688  -0.044449
     6  H    0.006222  -0.102666   0.453504  -0.012668  -0.044449   0.517907
     7  N    0.020575  -0.267169   0.182516  -0.010787   0.000777   0.018462
     8  H   -0.136981   0.619651  -0.109695  -0.019455   0.021633  -0.014007
     9  H    0.025900  -0.057326   0.000501  -0.000139   0.002750  -0.001808
    10  H    0.012130  -0.083073   0.018083   0.000352  -0.000225   0.000364
    11  O    0.316093  -0.076465   0.010348   0.001127  -0.002303   0.008158
    12  H   -0.041290   0.026437   0.003548   0.002997  -0.000052   0.000300
    13  O    0.366545  -0.083378  -0.029985  -0.002105   0.009871  -0.000221
    14  Cu  -0.158514   0.081402  -0.032183   0.018776  -0.034140   0.000026
    15  Cl  -0.000324  -0.016857   0.003106   0.000986  -0.004289  -0.000293
    16  C    0.024591  -0.042459   0.002035  -0.000261  -0.000136   0.000158
    17  C   -0.005976   0.016755   0.005557   0.001001  -0.001735   0.000139
    18  C   -0.009073   0.007826   0.000523  -0.000060   0.000137   0.000049
    19  H   -0.000172   0.000141  -0.000039  -0.000005  -0.000006   0.000002
    20  H    0.000658  -0.000870   0.000185   0.000015  -0.000052   0.000001
    21  H   -0.000507   0.001122  -0.000094  -0.000003   0.000034  -0.000002
    22  N   -0.024418   0.058949  -0.026710  -0.001843   0.000052   0.000563
    23  H    0.000202   0.001177  -0.000008   0.000073   0.000109  -0.000038
    24  H   -0.005102   0.008191  -0.003091  -0.000367   0.001421  -0.000135
    25  H   -0.000682   0.003280   0.001833   0.000556  -0.000642   0.000140
    26  O   -0.001717   0.000230   0.000016  -0.000022   0.000046   0.000000
    27  H    0.000210  -0.001200   0.000141   0.000002   0.000025  -0.000008
    28  O   -0.000740  -0.001123  -0.002570  -0.000557   0.001788  -0.000108
               7          8          9         10         11         12
     1  C    0.020575  -0.136981   0.025900   0.012130   0.316093  -0.041290
     2  C   -0.267169   0.619651  -0.057326  -0.083073  -0.076465   0.026437
     3  C    0.182516  -0.109695   0.000501   0.018083   0.010348   0.003548
     4  H   -0.010787  -0.019455  -0.000139   0.000352   0.001127   0.002997
     5  H    0.000777   0.021633   0.002750  -0.000225  -0.002303  -0.000052
     6  H    0.018462  -0.014007  -0.001808   0.000364   0.008158   0.000300
     7  N    7.291656  -0.116350   0.365177   0.316364   0.009356   0.003246
     8  H   -0.116350   0.532129  -0.007351   0.003928   0.003510  -0.011333
     9  H    0.365177  -0.007351   0.334751  -0.025135  -0.000734   0.002302
    10  H    0.316364   0.003928  -0.025135   0.345598  -0.001394  -0.000762
    11  O    0.009356   0.003510  -0.000734  -0.001394   8.017015   0.226919
    12  H    0.003246  -0.011333   0.002302  -0.000762   0.226919   0.343080
    13  O    0.060153   0.004271   0.010783   0.002950  -0.067539   0.007014
    14  Cu  -0.461824   0.016217  -0.101816   0.042164  -0.021180  -0.010351
    15  Cl  -0.027024   0.000428  -0.000756  -0.000555   0.001293  -0.000111
    16  C    0.027862  -0.002195   0.021873  -0.007247   0.002458   0.000006
    17  C    0.043184  -0.001131  -0.018070   0.010335  -0.001770   0.000271
    18  C   -0.006216   0.000363  -0.001967  -0.000435  -0.000004  -0.000087
    19  H    0.000134   0.000004   0.000195  -0.000061   0.000000  -0.000002
    20  H    0.000654  -0.000068   0.000352  -0.000043   0.000001   0.000006
    21  H   -0.002121   0.000171  -0.001696   0.000290  -0.000005  -0.000004
    22  N    0.064949   0.002988   0.009690  -0.008501  -0.000036  -0.000540
    23  H    0.003333  -0.000050   0.000097   0.000370  -0.000044   0.000041
    24  H   -0.005783   0.000749   0.001318  -0.001101  -0.000021  -0.000044
    25  H    0.009451  -0.001402   0.002540  -0.003456   0.000109   0.000032
    26  O    0.000511   0.000087  -0.000695   0.000312  -0.000005  -0.000025
    27  H    0.000176  -0.000041   0.000720   0.000078   0.000039   0.000000
    28  O   -0.024693   0.002187   0.003986   0.001464   0.000478  -0.000014
              13         14         15         16         17         18
     1  C    0.366545  -0.158514  -0.000324   0.024591  -0.005976  -0.009073
     2  C   -0.083378   0.081402  -0.016857  -0.042459   0.016755   0.007826
     3  C   -0.029985  -0.032183   0.003106   0.002035   0.005557   0.000523
     4  H   -0.002105   0.018776   0.000986  -0.000261   0.001001  -0.000060
     5  H    0.009871  -0.034140  -0.004289  -0.000136  -0.001735   0.000137
     6  H   -0.000221   0.000026  -0.000293   0.000158   0.000139   0.000049
     7  N    0.060153  -0.461824  -0.027024   0.027862   0.043184  -0.006216
     8  H    0.004271   0.016217   0.000428  -0.002195  -0.001131   0.000363
     9  H    0.010783  -0.101816  -0.000756   0.021873  -0.018070  -0.001967
    10  H    0.002950   0.042164  -0.000555  -0.007247   0.010335  -0.000435
    11  O   -0.067539  -0.021180   0.001293   0.002458  -0.001770  -0.000004
    12  H    0.007014  -0.010351  -0.000111   0.000006   0.000271  -0.000087
    13  O    8.103326   0.053566  -0.009383   0.019546  -0.019390  -0.001040
    14  Cu   0.053566  29.789945   0.021478  -0.498945   0.422222   0.001631
    15  Cl  -0.009383   0.021478  17.495511   0.065972  -0.152151   0.012686
    16  C    0.019546  -0.498945   0.065972   6.036085  -1.559144  -0.000970
    17  C   -0.019390   0.422222  -0.152151  -1.559144   8.452407  -0.201491
    18  C   -0.001040   0.001631   0.012686  -0.000970  -0.201491   5.504570
    19  H    0.000044  -0.011977   0.000995   0.044309  -0.148322   0.459242
    20  H    0.000036   0.009547  -0.001422  -0.025449  -0.016715   0.423387
    21  H   -0.000257   0.012690  -0.000349  -0.026340  -0.011162   0.395973
    22  N    0.035700  -0.426879   0.071071   0.351105  -0.474889  -0.023245
    23  H    0.000577   0.000485  -0.005635  -0.044065   0.396569  -0.025661
    24  H    0.001164  -0.001088   0.003377   0.014345  -0.076827   0.000708
    25  H    0.000968  -0.056178   0.005791   0.060877  -0.139668   0.020600
    26  O   -0.000072  -0.004422   0.003203   0.305096  -0.115234  -0.027095
    27  H    0.000277   0.002387  -0.000226  -0.005972  -0.001100   0.004273
    28  O   -0.001119   0.178241  -0.018238   0.466444  -0.157757  -0.018716
              19         20         21         22         23         24
     1  C   -0.000172   0.000658  -0.000507  -0.024418   0.000202  -0.005102
     2  C    0.000141  -0.000870   0.001122   0.058949   0.001177   0.008191
     3  C   -0.000039   0.000185  -0.000094  -0.026710  -0.000008  -0.003091
     4  H   -0.000005   0.000015  -0.000003  -0.001843   0.000073  -0.000367
     5  H   -0.000006  -0.000052   0.000034   0.000052   0.000109   0.001421
     6  H    0.000002   0.000001  -0.000002   0.000563  -0.000038  -0.000135
     7  N    0.000134   0.000654  -0.002121   0.064949   0.003333  -0.005783
     8  H    0.000004  -0.000068   0.000171   0.002988  -0.000050   0.000749
     9  H    0.000195   0.000352  -0.001696   0.009690   0.000097   0.001318
    10  H   -0.000061  -0.000043   0.000290  -0.008501   0.000370  -0.001101
    11  O    0.000000   0.000001  -0.000005  -0.000036  -0.000044  -0.000021
    12  H   -0.000002   0.000006  -0.000004  -0.000540   0.000041  -0.000044
    13  O    0.000044   0.000036  -0.000257   0.035700   0.000577   0.001164
    14  Cu  -0.011977   0.009547   0.012690  -0.426879   0.000485  -0.001088
    15  Cl   0.000995  -0.001422  -0.000349   0.071071  -0.005635   0.003377
    16  C    0.044309  -0.025449  -0.026340   0.351105  -0.044065   0.014345
    17  C   -0.148322  -0.016715  -0.011162  -0.474889   0.396569  -0.076827
    18  C    0.459242   0.423387   0.395973  -0.023245  -0.025661   0.000708
    19  H    0.509733  -0.023379  -0.030701   0.024039  -0.008256  -0.000959
    20  H   -0.023379   0.523428  -0.033989  -0.023042  -0.008973  -0.001104
    21  H   -0.030701  -0.033989   0.524623  -0.010720   0.009384   0.003656
    22  N    0.024039  -0.023042  -0.010720   7.245461  -0.018452   0.349347
    23  H   -0.008256  -0.008973   0.009384  -0.018452   0.479100  -0.001670
    24  H   -0.000959  -0.001104   0.003656   0.349347  -0.001670   0.329117
    25  H    0.002179  -0.004029   0.000706   0.367135   0.005893  -0.016795
    26  O    0.008187   0.001984  -0.007198   0.006238  -0.006702   0.000345
    27  H   -0.000585  -0.000209   0.000329   0.003180   0.001108   0.000208
    28  O   -0.001189   0.000184  -0.000142   0.001433  -0.003660   0.004617
              25         26         27         28
     1  C   -0.000682  -0.001717   0.000210  -0.000740
     2  C    0.003280   0.000230  -0.001200  -0.001123
     3  C    0.001833   0.000016   0.000141  -0.002570
     4  H    0.000556  -0.000022   0.000002  -0.000557
     5  H   -0.000642   0.000046   0.000025   0.001788
     6  H    0.000140   0.000000  -0.000008  -0.000108
     7  N    0.009451   0.000511   0.000176  -0.024693
     8  H   -0.001402   0.000087  -0.000041   0.002187
     9  H    0.002540  -0.000695   0.000720   0.003986
    10  H   -0.003456   0.000312   0.000078   0.001464
    11  O    0.000109  -0.000005   0.000039   0.000478
    12  H    0.000032  -0.000025   0.000000  -0.000014
    13  O    0.000968  -0.000072   0.000277  -0.001119
    14  Cu  -0.056178  -0.004422   0.002387   0.178241
    15  Cl   0.005791   0.003203  -0.000226  -0.018238
    16  C    0.060877   0.305096  -0.005972   0.466444
    17  C   -0.139668  -0.115234  -0.001100  -0.157757
    18  C    0.020600  -0.027095   0.004273  -0.018716
    19  H    0.002179   0.008187  -0.000585  -0.001189
    20  H   -0.004029   0.001984  -0.000209   0.000184
    21  H    0.000706  -0.007198   0.000329  -0.000142
    22  N    0.367135   0.006238   0.003180   0.001433
    23  H    0.005893  -0.006702   0.001108  -0.003660
    24  H   -0.016795   0.000345   0.000208   0.004617
    25  H    0.345379   0.001361   0.000251   0.002331
    26  O    0.001361   8.161446   0.235659  -0.118970
    27  H    0.000251   0.235659   0.313813   0.000719
    28  O    0.002331  -0.118970   0.000719   8.135269
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.039871   0.025424   0.007972   0.000528   0.002569  -0.000510
     2  C    0.025424  -0.010879   0.004289  -0.001052  -0.000974  -0.000026
     3  C    0.007972   0.004289  -0.013911   0.000330  -0.000628   0.000197
     4  H    0.000528  -0.001052   0.000330  -0.000255   0.000012   0.000079
     5  H    0.002569  -0.000974  -0.000628   0.000012  -0.000565   0.000131
     6  H   -0.000510  -0.000026   0.000197   0.000079   0.000131  -0.000016
     7  N   -0.003611  -0.012321   0.004529   0.000019   0.000936  -0.000221
     8  H    0.001289  -0.000078  -0.000223   0.000071  -0.000242   0.000110
     9  H    0.000680   0.000088  -0.000659  -0.000084   0.000054  -0.000059
    10  H   -0.001441   0.001377   0.000164   0.000178   0.000098  -0.000040
    11  O   -0.002566  -0.002117   0.000840   0.000013  -0.000045   0.000116
    12  H    0.001837   0.000746  -0.001013  -0.000057   0.000028  -0.000132
    13  O    0.001995  -0.007180  -0.000107   0.000059  -0.000537   0.000040
    14  Cu   0.005943  -0.002634   0.000219   0.000279  -0.000822   0.000335
    15  Cl   0.003013  -0.002093  -0.000196   0.000048  -0.000027  -0.000029
    16  C    0.004163  -0.000633  -0.002190  -0.000099  -0.000072  -0.000048
    17  C   -0.006224   0.000368   0.003050   0.000119   0.000150   0.000063
    18  C    0.001605  -0.000608  -0.000437  -0.000020  -0.000074  -0.000006
    19  H    0.000028  -0.000027  -0.000010   0.000000  -0.000002   0.000000
    20  H   -0.000081   0.000047   0.000013   0.000001   0.000008   0.000000
    21  H   -0.000069   0.000029   0.000047   0.000003   0.000003   0.000001
    22  N   -0.000811  -0.000466  -0.000435  -0.000068   0.000055  -0.000029
    23  H   -0.000290   0.000170   0.000070   0.000000   0.000016   0.000002
    24  H    0.000921  -0.000626  -0.000084  -0.000001  -0.000090  -0.000002
    25  H    0.001568  -0.000172  -0.000835  -0.000021  -0.000104  -0.000013
    26  O    0.000138  -0.000036  -0.000011   0.000000  -0.000002   0.000000
    27  H    0.000139  -0.000085  -0.000030  -0.000002  -0.000002   0.000000
    28  O    0.001834  -0.000351  -0.000073   0.000032  -0.000054  -0.000002
               7          8          9         10         11         12
     1  C   -0.003611   0.001289   0.000680  -0.001441  -0.002566   0.001837
     2  C   -0.012321  -0.000078   0.000088   0.001377  -0.002117   0.000746
     3  C    0.004529  -0.000223  -0.000659   0.000164   0.000840  -0.001013
     4  H    0.000019   0.000071  -0.000084   0.000178   0.000013  -0.000057
     5  H    0.000936  -0.000242   0.000054   0.000098  -0.000045   0.000028
     6  H   -0.000221   0.000110  -0.000059  -0.000040   0.000116  -0.000132
     7  N    0.130813  -0.001486   0.000193  -0.003747  -0.000669   0.000094
     8  H   -0.001486   0.000463   0.000128   0.000086   0.000255  -0.000069
     9  H    0.000193   0.000128  -0.002620   0.000142  -0.000225   0.000040
    10  H   -0.003747   0.000086   0.000142  -0.001902   0.000060   0.000018
    11  O   -0.000669   0.000255  -0.000225   0.000060   0.004146  -0.001466
    12  H    0.000094  -0.000069   0.000040   0.000018  -0.001466   0.001666
    13  O   -0.022513   0.000438  -0.001205   0.000483   0.000282  -0.000142
    14  Cu  -0.015604  -0.000518   0.002068   0.000990   0.000677  -0.000029
    15  Cl   0.007923  -0.000222   0.000505  -0.000057   0.000000   0.000027
    16  C   -0.001155   0.000381  -0.002415   0.001057  -0.000128  -0.000058
    17  C   -0.006757  -0.000152   0.001877  -0.000917   0.000129   0.000028
    18  C    0.004196  -0.000089   0.000128   0.000040  -0.000017   0.000006
    19  H    0.000004   0.000004  -0.000025   0.000017   0.000000   0.000000
    20  H   -0.000082   0.000001   0.000000  -0.000007   0.000000   0.000000
    21  H   -0.000119  -0.000004   0.000070  -0.000038   0.000001   0.000001
    22  N   -0.030033   0.000643  -0.002070   0.001513   0.000007  -0.000076
    23  H    0.000065  -0.000015   0.000075  -0.000064   0.000004   0.000002
    24  H    0.001483  -0.000056   0.000125  -0.000014  -0.000008   0.000006
    25  H    0.003383  -0.000079  -0.000024   0.000019  -0.000027   0.000003
    26  O    0.000286  -0.000014   0.000052  -0.000007  -0.000001   0.000001
    27  H    0.000085   0.000004  -0.000049   0.000014  -0.000004  -0.000001
    28  O    0.005027  -0.000306   0.000722  -0.000272  -0.000045   0.000047
              13         14         15         16         17         18
     1  C    0.001995   0.005943   0.003013   0.004163  -0.006224   0.001605
     2  C   -0.007180  -0.002634  -0.002093  -0.000633   0.000368  -0.000608
     3  C   -0.000107   0.000219  -0.000196  -0.002190   0.003050  -0.000437
     4  H    0.000059   0.000279   0.000048  -0.000099   0.000119  -0.000020
     5  H   -0.000537  -0.000822  -0.000027  -0.000072   0.000150  -0.000074
     6  H    0.000040   0.000335  -0.000029  -0.000048   0.000063  -0.000006
     7  N   -0.022513  -0.015604   0.007923  -0.001155  -0.006757   0.004196
     8  H    0.000438  -0.000518  -0.000222   0.000381  -0.000152  -0.000089
     9  H   -0.001205   0.002068   0.000505  -0.002415   0.001877   0.000128
    10  H    0.000483   0.000990  -0.000057   0.001057  -0.000917   0.000040
    11  O    0.000282   0.000677   0.000000  -0.000128   0.000129  -0.000017
    12  H   -0.000142  -0.000029   0.000027  -0.000058   0.000028   0.000006
    13  O    0.087617  -0.022135  -0.007126  -0.002936   0.004071  -0.001004
    14  Cu  -0.022135   0.816586   0.000511   0.018351  -0.021812   0.003566
    15  Cl  -0.007126   0.000511   0.081813  -0.004800   0.004374   0.000470
    16  C   -0.002936   0.018351  -0.004800  -0.076766   0.099184  -0.020049
    17  C    0.004071  -0.021812   0.004374   0.099184  -0.128689   0.029019
    18  C   -0.001004   0.003566   0.000470  -0.020049   0.029019  -0.005906
    19  H   -0.000011   0.000324  -0.000062  -0.004107   0.004612  -0.000833
    20  H    0.000012  -0.000215   0.000036   0.000736  -0.001968   0.001268
    21  H    0.000053  -0.000362  -0.000014   0.003060  -0.003471   0.000549
    22  N    0.004937  -0.013611  -0.012627  -0.024358   0.026696  -0.008779
    23  H    0.000025  -0.001317   0.000808   0.005979  -0.009248   0.002376
    24  H   -0.000303   0.001379  -0.000112  -0.000982   0.002281  -0.001147
    25  H   -0.000749   0.001699   0.000098  -0.006495   0.008959  -0.001978
    26  O   -0.000068  -0.000273  -0.000038   0.000102   0.000524  -0.000271
    27  H   -0.000091   0.000207  -0.000003  -0.001963   0.002429  -0.000469
    28  O   -0.001971  -0.005146   0.001010   0.010181  -0.009790   0.001297
              19         20         21         22         23         24
     1  C    0.000028  -0.000081  -0.000069  -0.000811  -0.000290   0.000921
     2  C   -0.000027   0.000047   0.000029  -0.000466   0.000170  -0.000626
     3  C   -0.000010   0.000013   0.000047  -0.000435   0.000070  -0.000084
     4  H    0.000000   0.000001   0.000003  -0.000068   0.000000  -0.000001
     5  H   -0.000002   0.000008   0.000003   0.000055   0.000016  -0.000090
     6  H    0.000000   0.000000   0.000001  -0.000029   0.000002  -0.000002
     7  N    0.000004  -0.000082  -0.000119  -0.030033   0.000065   0.001483
     8  H    0.000004   0.000001  -0.000004   0.000643  -0.000015  -0.000056
     9  H   -0.000025   0.000000   0.000070  -0.002070   0.000075   0.000125
    10  H    0.000017  -0.000007  -0.000038   0.001513  -0.000064  -0.000014
    11  O    0.000000   0.000000   0.000001   0.000007   0.000004  -0.000008
    12  H    0.000000   0.000000   0.000001  -0.000076   0.000002   0.000006
    13  O   -0.000011   0.000012   0.000053   0.004937   0.000025  -0.000303
    14  Cu   0.000324  -0.000215  -0.000362  -0.013611  -0.001317   0.001379
    15  Cl  -0.000062   0.000036  -0.000014  -0.012627   0.000808  -0.000112
    16  C   -0.004107   0.000736   0.003060  -0.024358   0.005979  -0.000982
    17  C    0.004612  -0.001968  -0.003471   0.026696  -0.009248   0.002281
    18  C   -0.000833   0.001268   0.000549  -0.008779   0.002376  -0.001147
    19  H    0.000819   0.000117   0.000207  -0.000397   0.000524  -0.000027
    20  H    0.000117  -0.000239   0.000029   0.000136  -0.000156   0.000197
    21  H    0.000207   0.000029  -0.000400   0.000606  -0.000184  -0.000058
    22  N   -0.000397   0.000136   0.000606   0.150520   0.001933  -0.003420
    23  H    0.000524  -0.000156  -0.000184   0.001933  -0.000688   0.000400
    24  H   -0.000027   0.000197  -0.000058  -0.003420   0.000400  -0.003507
    25  H   -0.000286   0.000232   0.000308  -0.006455   0.000524   0.000054
    26  O   -0.000109   0.000032  -0.000013  -0.000056   0.000046  -0.000028
    27  H   -0.000119   0.000020   0.000084  -0.000390   0.000131  -0.000008
    28  O    0.000158   0.000025  -0.000270  -0.000614  -0.000332  -0.000112
              25         26         27         28
     1  C    0.001568   0.000138   0.000139   0.001834
     2  C   -0.000172  -0.000036  -0.000085  -0.000351
     3  C   -0.000835  -0.000011  -0.000030  -0.000073
     4  H   -0.000021   0.000000  -0.000002   0.000032
     5  H   -0.000104  -0.000002  -0.000002  -0.000054
     6  H   -0.000013   0.000000   0.000000  -0.000002
     7  N    0.003383   0.000286   0.000085   0.005027
     8  H   -0.000079  -0.000014   0.000004  -0.000306
     9  H   -0.000024   0.000052  -0.000049   0.000722
    10  H    0.000019  -0.000007   0.000014  -0.000272
    11  O   -0.000027  -0.000001  -0.000004  -0.000045
    12  H    0.000003   0.000001  -0.000001   0.000047
    13  O   -0.000749  -0.000068  -0.000091  -0.001971
    14  Cu   0.001699  -0.000273   0.000207  -0.005146
    15  Cl   0.000098  -0.000038  -0.000003   0.001010
    16  C   -0.006495   0.000102  -0.001963   0.010181
    17  C    0.008959   0.000524   0.002429  -0.009790
    18  C   -0.001978  -0.000271  -0.000469   0.001297
    19  H   -0.000286  -0.000109  -0.000119   0.000158
    20  H    0.000232   0.000032   0.000020   0.000025
    21  H    0.000308  -0.000013   0.000084  -0.000270
    22  N   -0.006455  -0.000056  -0.000390  -0.000614
    23  H    0.000524   0.000046   0.000131  -0.000332
    24  H    0.000054  -0.000028  -0.000008  -0.000112
    25  H   -0.003041  -0.000041  -0.000102   0.000638
    26  O   -0.000041  -0.000302   0.000021   0.000011
    27  H   -0.000102   0.000021  -0.000181   0.000225
    28  O    0.000638   0.000011   0.000225  -0.002826
 Mulliken charges and spin densities:
               1          2
     1  C    0.734470   0.006171
     2  C   -0.153995  -0.009817
     3  C   -0.488697   0.000877
     4  H    0.187673   0.000112
     5  H    0.189119  -0.000181
     6  H    0.170409  -0.000061
     7  N   -0.496566   0.060718
     8  H    0.211739   0.000319
     9  H    0.434556  -0.002489
    10  H    0.377204  -0.002254
    11  O   -0.425405  -0.000787
    12  H    0.448414   0.001508
    13  O   -0.462301   0.031934
    14  Cu   0.168721   0.768656
    15  Cl  -0.448282   0.073229
    16  C    0.770420  -0.006060
    17  C   -0.245908  -0.001095
    18  C   -0.515909   0.002832
    19  H    0.176447   0.000797
    20  H    0.178905   0.000164
    21  H    0.176314   0.000051
    22  N   -0.552625   0.082353
    23  H    0.224694   0.000856
    24  H    0.395524  -0.003740
    25  H    0.391443  -0.002938
    26  O   -0.442564  -0.000055
    27  H    0.445746  -0.000138
    28  O   -0.449546  -0.000957
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.734470   0.006171
     2  C    0.057744  -0.009499
     3  C    0.058505   0.000747
     7  N    0.315194   0.055975
    11  O    0.023009   0.000720
    13  O   -0.462301   0.031934
    14  Cu   0.168721   0.768656
    15  Cl  -0.448282   0.073229
    16  C    0.770420  -0.006060
    17  C   -0.021215  -0.000239
    18  C    0.015757   0.003843
    22  N    0.234341   0.075674
    26  O    0.003182  -0.000193
    28  O   -0.449546  -0.000957
 APT charges:
               1
     1  C    1.612425
     2  C    0.256795
     3  C    0.037220
     4  H    0.019512
     5  H    0.019832
     6  H    0.026635
     7  N   -0.705740
     8  H   -0.000599
     9  H    0.248583
    10  H    0.245513
    11  O   -0.978005
    12  H    0.449262
    13  O   -1.170028
    14  Cu   1.805257
    15  Cl  -0.898492
    16  C    1.543077
    17  C    0.286929
    18  C    0.036650
    19  H    0.021391
    20  H    0.009284
    21  H   -0.001511
    22  N   -0.683241
    23  H    0.043554
    24  H    0.253849
    25  H    0.224697
    26  O   -0.960051
    27  H    0.418846
    28  O   -1.161644
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.612425
     2  C    0.256196
     3  C    0.103199
     7  N   -0.211644
    11  O   -0.528743
    13  O   -1.170028
    14  Cu   1.805257
    15  Cl  -0.898492
    16  C    1.543077
    17  C    0.330483
    18  C    0.065815
    22  N   -0.204695
    26  O   -0.541205
    28  O   -1.161644
 Electronic spatial extent (au):  <R**2>=           4002.7851
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.6172    Y=            -14.8979    Z=              5.6093  Tot=             16.3247
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -38.6299   YY=           -101.8254   ZZ=            -79.6010
   XY=            -10.4719   XZ=              2.2139   YZ=              0.8602
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             34.7222   YY=            -28.4733   ZZ=             -6.2489
   XY=            -10.4719   XZ=              2.2139   YZ=              0.8602
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            115.7495  YYY=            -79.9282  ZZZ=              2.9062  XYY=             20.1741
  XXY=            -66.5093  XXZ=             -0.5887  XZZ=            -23.0992  YZZ=            -25.4456
  YYZ=              0.9654  XYZ=              0.6323
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2562.6928 YYYY=          -1031.0682 ZZZZ=           -585.4613 XXXY=           -179.2731
 XXXZ=            -73.9058 YYYX=              2.5054 YYYZ=             -6.2841 ZZZX=             80.7273
 ZZZY=             33.2550 XXYY=           -654.5824 XXZZ=           -553.1546 YYZZ=           -247.3976
 XXYZ=             58.3854 YYXZ=              9.9942 ZZXY=              5.2921
 N-N= 1.569618297674D+03 E-N=-9.646633037219D+03  KE= 2.739162025045D+03
  Exact polarizability: 176.103  -6.712 149.081  -3.746  -1.756 142.383
 Approx polarizability: 148.620  -6.952 133.681  -2.874  -0.612 128.058
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00227      -2.55239      -0.91076      -0.85139
     2  C(13)             -0.00174      -1.95215      -0.69657      -0.65117
     3  C(13)             -0.00011      -0.12259      -0.04374      -0.04089
     4  H(1)               0.00004       0.18571       0.06627       0.06195
     5  H(1)              -0.00002      -0.10268      -0.03664      -0.03425
     6  H(1)               0.00007       0.29458       0.10511       0.09826
     7  N(14)              0.06120      19.77433       7.05597       6.59601
     8  H(1)               0.00043       1.90037       0.67810       0.63390
     9  H(1)              -0.00130      -5.81957      -2.07657      -1.94120
    10  H(1)              -0.00100      -4.46567      -1.59346      -1.48959
    11  O(17)              0.00570      -3.45253      -1.23195      -1.15164
    12  H(1)               0.00048       2.14342       0.76483       0.71497
    13  O(17)              0.06862     -41.59710     -14.84288     -13.87530
    14  Cu(63)            -0.02673     -31.70642     -11.31364     -10.57612
    15  Cl(35)             0.04200      18.41513       6.57098       6.14263
    16  C(13)              0.00084       0.94461       0.33706       0.31509
    17  C(13)             -0.00227      -2.55301      -0.91098      -0.85159
    18  C(13)              0.00242       2.72276       0.97155       0.90821
    19  H(1)               0.00048       2.16090       0.77106       0.72080
    20  H(1)               0.00003       0.13343       0.04761       0.04451
    21  H(1)              -0.00003      -0.12718      -0.04538      -0.04242
    22  N(14)              0.08448      27.29714       9.74030       9.10534
    23  H(1)               0.00005       0.22221       0.07929       0.07412
    24  H(1)              -0.00163      -7.29456      -2.60288      -2.43320
    25  H(1)              -0.00116      -5.20157      -1.85605      -1.73506
    26  O(17)             -0.00016       0.09639       0.03439       0.03215
    27  H(1)               0.00001       0.04256       0.01519       0.01420
    28  O(17)             -0.00188       1.14002       0.40679       0.38027
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.008409     -0.004895     -0.003514
     2   Atom        0.007462     -0.002616     -0.004846
     3   Atom        0.003899     -0.001925     -0.001974
     4   Atom        0.001569     -0.001075     -0.000494
     5   Atom        0.003972     -0.003087     -0.000885
     6   Atom        0.002624     -0.001329     -0.001294
     7   Atom       -0.008384      0.067219     -0.058835
     8   Atom        0.002039      0.000752     -0.002791
     9   Atom       -0.007890      0.018189     -0.010300
    10   Atom       -0.007060      0.000767      0.006293
    11   Atom        0.008829     -0.004955     -0.003874
    12   Atom        0.002099     -0.001137     -0.000961
    13   Atom        0.060414     -0.085765      0.025351
    14   Atom        1.061192      0.680092     -1.741284
    15   Atom       -0.196328      0.402642     -0.206314
    16   Atom        0.004598     -0.004283     -0.000314
    17   Atom        0.011460     -0.006087     -0.005373
    18   Atom        0.005349     -0.001917     -0.003432
    19   Atom        0.002188     -0.001079     -0.001109
    20   Atom        0.002556     -0.001718     -0.000838
    21   Atom        0.001630      0.000160     -0.001790
    22   Atom        0.093607     -0.070953     -0.022654
    23   Atom        0.007870     -0.003658     -0.004213
    24   Atom        0.000028     -0.006833      0.006805
    25   Atom       -0.001744      0.005270     -0.003526
    26   Atom        0.001692     -0.001548     -0.000144
    27   Atom        0.000570     -0.000948      0.000377
    28   Atom        0.001298     -0.005242      0.003944
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.008887     -0.005393     -0.007115
     2   Atom       -0.005343     -0.002684     -0.001908
     3   Atom       -0.001274      0.002401     -0.000787
     4   Atom       -0.001550      0.002163     -0.000987
     5   Atom        0.000028      0.004178     -0.000018
     6   Atom       -0.000746      0.000899     -0.000168
     7   Atom       -0.090207      0.024220     -0.036363
     8   Atom       -0.003810     -0.001131      0.000401
     9   Atom       -0.003111      0.002507      0.003355
    10   Atom       -0.007769      0.003953     -0.010847
    11   Atom       -0.002068     -0.004903     -0.001968
    12   Atom       -0.000915     -0.001483      0.000199
    13   Atom        0.028162     -0.128108     -0.012073
    14   Atom       -0.676623     -2.632123     -1.769916
    15   Atom       -0.077461     -0.000501      0.008103
    16   Atom        0.004137      0.005196      0.002979
    17   Atom        0.003037      0.001639      0.000097
    18   Atom        0.003796     -0.001011     -0.000299
    19   Atom        0.000791      0.000268     -0.000097
    20   Atom        0.000762     -0.001793     -0.000241
    21   Atom        0.002355     -0.000573     -0.000433
    22   Atom        0.056325     -0.110803     -0.033884
    23   Atom       -0.002244      0.000773     -0.000743
    24   Atom       -0.001458     -0.015269      0.008339
    25   Atom        0.005398     -0.009003     -0.013552
    26   Atom        0.001280      0.001959      0.000901
    27   Atom        0.001008      0.001894      0.000946
    28   Atom        0.007041      0.011582      0.008295
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0157    -2.108    -0.752    -0.703  0.3923  0.7084  0.5868
     1 C(13)  Bbb     0.0026     0.355     0.127     0.118 -0.1474 -0.5812  0.8003
              Bcc     0.0131     1.753     0.625     0.585  0.9080 -0.4004 -0.1236
 
              Baa    -0.0078    -1.044    -0.373    -0.348  0.3408  0.6150  0.7111
     2 C(13)  Bbb    -0.0022    -0.294    -0.105    -0.098  0.1919  0.6949 -0.6930
              Bcc     0.0100     1.338     0.477     0.446  0.9203 -0.3726 -0.1187
 
              Baa    -0.0030    -0.397    -0.142    -0.133 -0.2414  0.3816  0.8922
     3 C(13)  Bbb    -0.0021    -0.282    -0.101    -0.094  0.3118  0.9012 -0.3011
              Bcc     0.0051     0.679     0.242     0.227  0.9190 -0.2055  0.3366
 
              Baa    -0.0019    -0.992    -0.354    -0.331 -0.5026  0.0884  0.8600
     4 H(1)   Bbb    -0.0018    -0.955    -0.341    -0.318  0.3558  0.9278  0.1126
              Bcc     0.0036     1.947     0.695     0.649  0.7879 -0.3625  0.4978
 
              Baa    -0.0033    -1.757    -0.627    -0.586 -0.4939  0.1417  0.8579
     5 H(1)   Bbb    -0.0031    -1.645    -0.587    -0.549  0.0693  0.9899 -0.1237
              Bcc     0.0064     3.402     1.214     1.135  0.8667  0.0016  0.4987
 
              Baa    -0.0015    -0.796    -0.284    -0.265 -0.1778  0.1838  0.9667
     6 H(1)   Bbb    -0.0015    -0.781    -0.279    -0.261  0.2084  0.9672 -0.1455
              Bcc     0.0030     1.577     0.563     0.526  0.9617 -0.1756  0.2103
 
              Baa    -0.0686    -2.645    -0.944    -0.882 -0.2270  0.1083  0.9678
     7 N(14)  Bbb    -0.0684    -2.638    -0.941    -0.880  0.8101  0.5726  0.1259
              Bcc     0.1370     5.283     1.885     1.762 -0.5406  0.8126 -0.2178
 
              Baa    -0.0032    -1.702    -0.607    -0.568  0.4120  0.3110  0.8564
     8 H(1)   Bbb    -0.0022    -1.187    -0.423    -0.396  0.5007  0.7081 -0.4980
              Bcc     0.0054     2.889     1.031     0.964  0.7613 -0.6340 -0.1360
 
              Baa    -0.0125    -6.689    -2.387    -2.231 -0.5433 -0.1453  0.8268
     9 H(1)   Bbb    -0.0063    -3.382    -1.207    -1.128  0.8329  0.0300  0.5526
              Bcc     0.0189    10.071     3.594     3.359 -0.1051  0.9889  0.1047
 
              Baa    -0.0123    -6.572    -2.345    -2.192  0.7624  0.6163  0.1973
    10 H(1)   Bbb    -0.0050    -2.677    -0.955    -0.893 -0.5659  0.4872  0.6651
              Bcc     0.0173     9.248     3.300     3.085  0.3138 -0.6187  0.7202
 
              Baa    -0.0078     0.567     0.202     0.189  0.2847  0.6710  0.6847
    11 O(17)  Bbb    -0.0028     0.201     0.072     0.067 -0.1477  0.7364 -0.6602
              Bcc     0.0106    -0.768    -0.274    -0.256  0.9472 -0.0868 -0.3087
 
              Baa    -0.0016    -0.877    -0.313    -0.293  0.4220  0.4549  0.7842
    12 H(1)   Bbb    -0.0013    -0.675    -0.241    -0.225  0.0114  0.8623 -0.5063
              Bcc     0.0029     1.553     0.554     0.518  0.9065 -0.2226 -0.3587
 
              Baa    -0.0972     7.031     2.509     2.345 -0.4929  0.7497 -0.4415
    13 O(17)  Bbb    -0.0783     5.664     2.021     1.889  0.4385  0.6523  0.6182
              Bcc     0.1754   -12.695    -4.530    -4.235  0.7515  0.1111 -0.6503
 
              Baa    -4.0589  -574.673  -205.058  -191.690  0.4632  0.3674  0.8065
    14 Cu(63) Bbb     1.3421   190.010    67.800    63.380 -0.3834  0.9035 -0.1914
              Bcc     2.7169   384.663   137.257   128.310  0.7990  0.2206 -0.5593
 
              Baa    -0.2068   -10.826    -3.863    -3.611 -0.6186 -0.0890  0.7807
    15 Cl(35) Bbb    -0.2058   -10.769    -3.843    -3.592  0.7755  0.0904  0.6248
              Bcc     0.4126    21.595     7.706     7.203 -0.1262  0.9919  0.0131
 
              Baa    -0.0062    -0.827    -0.295    -0.276 -0.2267  0.9345 -0.2745
    16 C(13)  Bbb    -0.0036    -0.480    -0.171    -0.160 -0.5698  0.1014  0.8155
              Bcc     0.0097     1.307     0.466     0.436  0.7899  0.3413  0.5095
 
              Baa    -0.0066    -0.889    -0.317    -0.297 -0.1774  0.9715  0.1570
    17 C(13)  Bbb    -0.0055    -0.738    -0.263    -0.246 -0.0645 -0.1707  0.9832
              Bcc     0.0121     1.627     0.580     0.543  0.9820  0.1643  0.0929
 
              Baa    -0.0037    -0.491    -0.175    -0.164  0.3424 -0.6258  0.7009
    18 C(13)  Bbb    -0.0034    -0.458    -0.164    -0.153 -0.2111  0.6756  0.7064
              Bcc     0.0071     0.949     0.339     0.317  0.9155  0.3898 -0.0992
 
              Baa    -0.0014    -0.726    -0.259    -0.242 -0.2213  0.8076  0.5467
    19 H(1)   Bbb    -0.0010    -0.547    -0.195    -0.182  0.0651 -0.5471  0.8345
              Bcc     0.0024     1.273     0.454     0.425  0.9730  0.2202  0.0685
 
              Baa    -0.0019    -0.995    -0.355    -0.332 -0.2500  0.9439 -0.2156
    20 H(1)   Bbb    -0.0016    -0.846    -0.302    -0.282  0.3339  0.2930  0.8959
              Bcc     0.0034     1.841     0.657     0.614  0.9088  0.1520 -0.3885
 
              Baa    -0.0019    -1.008    -0.360    -0.336  0.0926  0.1028  0.9904
    21 H(1)   Bbb    -0.0016    -0.839    -0.299    -0.280 -0.5955  0.8029 -0.0277
              Bcc     0.0035     1.846     0.659     0.616  0.7980  0.5872 -0.1355
 
              Baa    -0.0897    -3.458    -1.234    -1.154  0.5373 -0.1012  0.8373
    22 N(14)  Bbb    -0.0883    -3.405    -1.215    -1.136 -0.1632  0.9615  0.2209
              Bcc     0.1780     6.864     2.449     2.289  0.8274  0.2553 -0.5001
 
              Baa    -0.0048    -2.546    -0.909    -0.849  0.0678  0.6443  0.7618
    23 H(1)   Bbb    -0.0036    -1.912    -0.682    -0.638  0.1887  0.7415 -0.6439
              Bcc     0.0084     4.458     1.591     1.487  0.9797 -0.1874  0.0713
 
              Baa    -0.0148    -7.915    -2.824    -2.640  0.5792 -0.5352  0.6149
    24 H(1)   Bbb    -0.0062    -3.324    -1.186    -1.109  0.5741  0.8033  0.1585
              Bcc     0.0211    11.239     4.010     3.749 -0.5788  0.2612  0.7725
 
              Baa    -0.0150    -8.021    -2.862    -2.675  0.3712  0.4452  0.8149
    25 H(1)   Bbb    -0.0046    -2.437    -0.869    -0.813  0.8281 -0.5558 -0.0736
              Bcc     0.0196    10.457     3.731     3.488  0.4201  0.7021 -0.5750
 
              Baa    -0.0020     0.148     0.053     0.049 -0.1943  0.9488 -0.2492
    26 O(17)  Bbb    -0.0014     0.100     0.036     0.033 -0.5640  0.0998  0.8197
              Bcc     0.0034    -0.248    -0.089    -0.083  0.8026  0.2998  0.5157
 
              Baa    -0.0015    -0.774    -0.276    -0.258 -0.4302  0.9025 -0.0212
    27 H(1)   Bbb    -0.0014    -0.758    -0.270    -0.253 -0.5913 -0.2640  0.7620
              Bcc     0.0029     1.532     0.547     0.511  0.6821  0.3403  0.6473
 
              Baa    -0.0102     0.734     0.262     0.245 -0.1038  0.8921 -0.4398
    28 O(17)  Bbb    -0.0090     0.650     0.232     0.217  0.7894 -0.1951 -0.5821
              Bcc     0.0191    -1.384    -0.494    -0.462  0.6051  0.4075  0.6840
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Jul 13 15:32:04 2021, MaxMem=  4294967296 cpu:        17.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.42313151D+00-5.86128507D+00 2.20687981D+00
 Polarizability= 1.76103221D+02-6.71246649D+00 1.49080892D+02
                -3.74579569D+00-1.75578122D+00 1.42382947D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -13.4473   -0.0079   -0.0057   -0.0030   17.2466   22.4161
 Low frequencies ---   34.7812   41.2094   54.4611
 Diagonal vibrational polarizability:
      232.0228924     149.5676195     152.3189316
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     33.3464                40.3519                53.7297
 Red. masses --      4.4403                 8.5729                 5.3025
 Frc consts  --      0.0029                 0.0082                 0.0090
 IR Inten    --      3.1202                 8.6919                 3.2067
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02  -0.02    -0.10  -0.08  -0.08     0.04   0.07   0.01
     2   6     0.08   0.09   0.08    -0.05   0.02   0.01     0.02   0.02  -0.03
     3   6    -0.02   0.33   0.07    -0.03   0.16  -0.05    -0.07   0.01   0.04
     4   1     0.04   0.41   0.15     0.02   0.23   0.01    -0.11  -0.01   0.03
     5   1    -0.15   0.33  -0.05    -0.06   0.18  -0.12    -0.11  -0.01   0.04
     6   1    -0.02   0.41   0.09    -0.05   0.18  -0.10    -0.05   0.03   0.12
     7   7     0.08  -0.01   0.04    -0.03   0.04   0.06     0.00  -0.05  -0.11
     8   1     0.21   0.09   0.20    -0.04  -0.01   0.10     0.08   0.05  -0.04
     9   1     0.15  -0.05   0.03    -0.05   0.03   0.10     0.04  -0.03  -0.19
    10   1     0.07  -0.02   0.04    -0.01   0.07   0.07    -0.05  -0.13  -0.13
    11   8    -0.01  -0.03  -0.05    -0.17  -0.21  -0.19     0.10   0.18   0.11
    12   1     0.03   0.02   0.00    -0.19  -0.23  -0.18     0.13   0.22   0.13
    13   8    -0.05  -0.09  -0.08    -0.07  -0.04  -0.05     0.00   0.01  -0.04
    14  29     0.00  -0.08  -0.01    -0.02   0.05   0.03    -0.01  -0.04  -0.06
    15  17     0.04  -0.07   0.04     0.15   0.10   0.22     0.10   0.00   0.09
    16   6    -0.04   0.07  -0.02     0.08  -0.08  -0.05    -0.05  -0.08   0.01
    17   6     0.00   0.02   0.01    -0.02  -0.03  -0.10    -0.01   0.06  -0.02
    18   6    -0.04   0.05  -0.02    -0.02  -0.03  -0.12    -0.10   0.25   0.05
    19   1    -0.04   0.13  -0.01     0.01  -0.09  -0.17    -0.09   0.31   0.05
    20   1    -0.01   0.02   0.00    -0.09   0.01  -0.15    -0.04   0.36   0.01
    21   1    -0.09   0.03  -0.07     0.00  -0.02  -0.05    -0.23   0.23   0.13
    22   7     0.01  -0.08  -0.01    -0.06   0.06  -0.03     0.00  -0.01  -0.04
    23   1     0.05   0.04   0.06    -0.05  -0.04  -0.17     0.12   0.09  -0.10
    24   1     0.04  -0.13   0.04    -0.12   0.10  -0.08     0.04  -0.01  -0.03
    25   1    -0.02  -0.12  -0.07    -0.06   0.09   0.03    -0.03  -0.02  -0.06
    26   8    -0.07   0.19  -0.03     0.14  -0.27  -0.06    -0.06  -0.24   0.09
    27   1    -0.09   0.21  -0.05     0.20  -0.30  -0.03    -0.09  -0.31   0.10
    28   8    -0.04   0.00  -0.02     0.09   0.04  -0.01    -0.07  -0.04  -0.03
                      4                      5                      6
                      A                      A                      A
 Frequencies --     63.6563                84.9386                99.4355
 Red. masses --      4.4838                 3.3950                10.1402
 Frc consts  --      0.0107                 0.0144                 0.0591
 IR Inten    --      5.9971                 3.5089                 7.7944
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02   0.03    -0.01   0.01   0.02     0.07  -0.05   0.03
     2   6    -0.04   0.00   0.04     0.03   0.02   0.03     0.06  -0.01   0.07
     3   6    -0.12   0.03   0.09     0.23  -0.10  -0.07     0.10   0.00   0.03
     4   1    -0.18   0.06   0.12     0.29  -0.14  -0.11     0.11   0.02   0.05
     5   1    -0.15   0.05   0.04     0.35  -0.09   0.02     0.13   0.02   0.02
     6   1    -0.10   0.02   0.17     0.19  -0.14  -0.20     0.09  -0.03  -0.01
     7   7    -0.06  -0.01  -0.05     0.07   0.10   0.20     0.06   0.04   0.09
     8   1     0.01   0.00   0.09    -0.10   0.00  -0.04     0.02  -0.04   0.09
     9   1    -0.03   0.00  -0.09     0.05  -0.02   0.43     0.07  -0.04   0.20
    10   1    -0.11  -0.04  -0.05     0.16   0.36   0.25     0.06   0.17   0.12
    11   8     0.07  -0.02   0.09     0.01   0.08   0.06     0.02  -0.18  -0.04
    12   1     0.06  -0.01   0.14     0.07   0.15   0.11    -0.02  -0.23  -0.05
    13   8     0.02  -0.04  -0.05    -0.07  -0.07  -0.05     0.12   0.02   0.07
    14  29    -0.02   0.02  -0.07    -0.04  -0.02  -0.03     0.03  -0.02  -0.04
    15  17     0.12   0.05   0.00     0.06   0.02   0.02    -0.19  -0.05   0.02
    16   6    -0.06   0.03   0.01    -0.05   0.00  -0.02    -0.04   0.12  -0.04
    17   6    -0.03  -0.08   0.06    -0.05  -0.01  -0.02     0.02   0.03   0.01
    18   6     0.12  -0.28   0.09    -0.03  -0.04  -0.02    -0.02   0.10   0.01
    19   1     0.07  -0.39   0.15    -0.03  -0.06  -0.01    -0.05   0.23   0.06
    20   1     0.12  -0.36   0.13    -0.04  -0.05  -0.01     0.07   0.06   0.05
    21   1     0.29  -0.25   0.04     0.00  -0.03  -0.02    -0.12   0.07  -0.07
    22   7     0.01   0.05  -0.01    -0.04   0.02  -0.03     0.05  -0.11  -0.03
    23   1    -0.20  -0.12   0.12    -0.08  -0.01  -0.02     0.11   0.06   0.08
    24   1     0.02   0.10  -0.05    -0.04   0.04  -0.04     0.10  -0.17   0.04
    25   1     0.07   0.09   0.06    -0.04   0.03  -0.01     0.03  -0.15  -0.12
    26   8    -0.07  -0.01   0.05    -0.05   0.01  -0.03    -0.04  -0.24   0.11
    27   1    -0.10   0.06   0.02    -0.05   0.01  -0.03    -0.09  -0.13   0.06
    28   8    -0.07   0.14  -0.05    -0.05   0.01  -0.02    -0.08   0.51  -0.22
                      7                      8                      9
                      A                      A                      A
 Frequencies --    119.8890               140.2130               170.6199
 Red. masses --     11.4501                 9.6300                 5.8693
 Frc consts  --      0.0970                 0.1115                 0.1007
 IR Inten    --      4.8216                 1.5741                18.7213
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09  -0.04   0.03     0.05   0.08   0.06    -0.01   0.06   0.07
     2   6     0.00   0.01   0.07     0.06   0.03   0.01     0.04  -0.01   0.01
     3   6     0.02  -0.03   0.07     0.06   0.03   0.01     0.03   0.02   0.02
     4   1    -0.06   0.00   0.09     0.11   0.01  -0.01     0.14  -0.04  -0.03
     5   1     0.10   0.02   0.03     0.03   0.00   0.05    -0.07  -0.05   0.09
     6   1     0.04  -0.13   0.07     0.05   0.09  -0.01     0.00   0.16  -0.01
     7   7    -0.02   0.13   0.05     0.06   0.01   0.00     0.04  -0.09   0.02
     8   1    -0.07  -0.03   0.11     0.07   0.05  -0.01     0.08   0.03  -0.02
     9   1    -0.03   0.07   0.16     0.08   0.01  -0.02     0.09  -0.15   0.09
    10   1    -0.05   0.29   0.08     0.06  -0.02   0.00     0.05   0.01   0.04
    11   8     0.08  -0.23   0.00    -0.09  -0.05  -0.14    -0.12   0.01  -0.08
    12   1    -0.01  -0.32   0.02    -0.17  -0.17  -0.30    -0.14  -0.05  -0.21
    13   8     0.19   0.08   0.02     0.15   0.26   0.30     0.05   0.17   0.25
    14  29     0.04   0.09  -0.16     0.03   0.02   0.10    -0.05  -0.12  -0.11
    15  17    -0.16   0.04   0.24     0.19   0.02  -0.11     0.00  -0.02   0.02
    16   6    -0.07  -0.12  -0.03    -0.17  -0.08  -0.07     0.04   0.04   0.03
    17   6     0.03  -0.03  -0.03    -0.10  -0.08  -0.05    -0.02   0.08   0.00
    18   6     0.06   0.02   0.09    -0.10  -0.05  -0.01     0.06   0.00   0.04
    19   1     0.02  -0.01   0.15    -0.13   0.01   0.04     0.08  -0.20  -0.01
    20   1     0.14   0.08   0.09    -0.02  -0.09   0.02    -0.04   0.08  -0.02
    21   1     0.06   0.02   0.14    -0.14  -0.07  -0.07     0.20   0.05   0.17
    22   7     0.09  -0.02  -0.12    -0.06  -0.13  -0.10    -0.03   0.22   0.02
    23   1     0.04  -0.03  -0.06    -0.07  -0.07  -0.02    -0.11   0.05  -0.06
    24   1     0.12  -0.04  -0.10    -0.09  -0.25   0.00     0.04   0.44  -0.17
    25   1     0.14  -0.03  -0.15    -0.02  -0.18  -0.21    -0.09   0.33   0.25
    26   8    -0.15   0.12  -0.02    -0.23  -0.05  -0.02     0.08   0.02   0.00
    27   1    -0.22   0.04  -0.03    -0.29  -0.05  -0.04     0.12  -0.01   0.02
    28   8    -0.08  -0.37  -0.03    -0.19  -0.10  -0.11     0.05   0.02   0.07
                     10                     11                     12
                      A                      A                      A
 Frequencies --    185.9151               196.5805               237.2311
 Red. masses --      4.1697                 6.0995                 2.6001
 Frc consts  --      0.0849                 0.1389                 0.0862
 IR Inten    --      9.4766                20.9225                 6.0619
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09  -0.03  -0.05    -0.11  -0.02   0.04    -0.05   0.04  -0.01
     2   6     0.07  -0.01  -0.04    -0.02  -0.04   0.03    -0.12   0.03  -0.02
     3   6     0.05   0.04  -0.04    -0.03  -0.01   0.03    -0.06   0.03  -0.07
     4   1     0.01   0.09   0.01     0.08  -0.06  -0.02    -0.40   0.24   0.14
     5   1     0.06   0.07  -0.10    -0.12  -0.07   0.10     0.25   0.27  -0.35
     6   1     0.06   0.00  -0.02    -0.06   0.13   0.01     0.02  -0.44  -0.02
     7   7     0.06  -0.02  -0.07     0.00  -0.11   0.07    -0.10   0.11   0.05
     8   1     0.09  -0.02   0.00     0.02  -0.01   0.01    -0.19   0.00  -0.01
     9   1     0.04   0.04  -0.16    -0.01  -0.09   0.04    -0.13   0.06   0.16
    10   1     0.04  -0.13  -0.09     0.02  -0.14   0.06    -0.06   0.23   0.07
    11   8     0.12  -0.01  -0.01    -0.15   0.10   0.02     0.00   0.01   0.04
    12   1     0.12  -0.01   0.01    -0.07   0.18  -0.01    -0.06  -0.04   0.04
    13   8     0.08  -0.05  -0.06    -0.18  -0.09   0.05     0.01   0.10  -0.01
    14  29     0.05   0.00   0.07     0.07  -0.01   0.06     0.03  -0.02   0.01
    15  17    -0.06  -0.06   0.04    -0.05   0.03   0.01     0.04  -0.13   0.01
    16   6    -0.09   0.02  -0.02     0.01  -0.02  -0.13     0.02   0.00  -0.01
    17   6    -0.13   0.06  -0.05     0.12   0.06  -0.12     0.03   0.00  -0.01
    18   6    -0.04  -0.06  -0.03     0.23   0.04   0.07     0.03   0.01   0.01
    19   1    -0.02  -0.29  -0.09     0.14  -0.08   0.18     0.06  -0.10  -0.03
    20   1    -0.18   0.00  -0.09     0.34   0.09   0.07    -0.03   0.10  -0.04
    21   1     0.13  -0.01   0.10     0.32   0.06   0.12     0.08   0.04   0.14
    22   7    -0.14   0.23  -0.02     0.12   0.13  -0.13     0.01   0.01   0.01
    23   1    -0.26   0.02  -0.11     0.07   0.04  -0.15     0.02   0.00  -0.02
    24   1    -0.14   0.43  -0.19     0.11   0.21  -0.20     0.02   0.06  -0.03
    25   1    -0.20   0.34   0.21     0.09   0.17  -0.03    -0.02   0.04   0.06
    26   8    -0.07  -0.03  -0.03    -0.10  -0.02   0.00     0.00   0.00   0.00
    27   1    -0.04  -0.08   0.00    -0.22  -0.07  -0.03    -0.02   0.02  -0.01
    28   8    -0.08   0.00   0.02    -0.04  -0.06  -0.24     0.01   0.01  -0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --    238.7389               245.8258               258.5637
 Red. masses --      1.1759                 1.6225                 2.6162
 Frc consts  --      0.0395                 0.0578                 0.1031
 IR Inten    --      0.0901                15.9087                17.4503
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.05  -0.01     0.02   0.06   0.00
     2   6     0.01   0.00   0.00    -0.03   0.06   0.01     0.08   0.08   0.06
     3   6     0.00  -0.01   0.01    -0.04  -0.04   0.05    -0.01  -0.13   0.21
     4   1     0.03  -0.03  -0.01     0.33  -0.34  -0.23    -0.45  -0.11   0.23
     5   1    -0.02  -0.03   0.04    -0.34  -0.33   0.43     0.23   0.00   0.11
     6   1     0.00   0.04   0.01    -0.13   0.47  -0.02     0.11  -0.51   0.43
     7   7     0.01   0.00   0.00    -0.03   0.07   0.02     0.05   0.06  -0.02
     8   1     0.01   0.00   0.00    -0.06   0.06  -0.03     0.07   0.10   0.02
     9   1     0.01   0.00  -0.02    -0.04   0.04   0.06     0.08   0.07  -0.08
    10   1     0.01  -0.02  -0.01    -0.03   0.13   0.03     0.00   0.01  -0.04
    11   8     0.00   0.00  -0.01    -0.01  -0.02  -0.02    -0.09   0.02  -0.16
    12   1     0.01   0.00   0.00    -0.02  -0.02   0.03     0.03   0.16  -0.09
    13   8     0.00  -0.01   0.00    -0.01   0.04  -0.07    -0.05  -0.04  -0.05
    14  29    -0.01   0.01   0.00     0.03   0.01   0.00     0.01   0.00  -0.01
    15  17     0.00   0.01   0.00     0.02  -0.08   0.00     0.00  -0.02   0.00
    16   6     0.00  -0.02  -0.01     0.00   0.00   0.00     0.00   0.01   0.01
    17   6     0.00  -0.05   0.01     0.00   0.01   0.00    -0.01   0.01   0.00
    18   6    -0.02   0.02   0.06     0.00   0.00  -0.01    -0.01  -0.01  -0.02
    19   1     0.13  -0.42  -0.19     0.00  -0.01  -0.02     0.00  -0.01  -0.03
    20   1    -0.33   0.42  -0.19    -0.02  -0.01  -0.01    -0.03  -0.02  -0.02
    21   1     0.14   0.12   0.61     0.00   0.00  -0.01    -0.01  -0.01  -0.02
    22   7     0.01  -0.04  -0.01    -0.01   0.01   0.01    -0.01   0.01   0.01
    23   1     0.02  -0.04  -0.02    -0.01   0.00   0.00    -0.02   0.00   0.00
    24   1     0.00  -0.06   0.02     0.00   0.04  -0.01     0.00   0.03  -0.01
    25   1     0.03  -0.05  -0.03    -0.02   0.02   0.03    -0.02   0.02   0.02
    26   8     0.01   0.02  -0.04     0.00   0.00   0.01     0.00   0.00   0.00
    27   1     0.02   0.09  -0.05    -0.01  -0.01   0.01     0.01  -0.01   0.01
    28   8     0.00   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    285.0355               296.0005               320.7712
 Red. masses --      5.7517                 3.4800                12.4039
 Frc consts  --      0.2753                 0.1796                 0.7520
 IR Inten    --     60.2237                11.0413                67.8255
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.03   0.03    -0.03  -0.01   0.01    -0.02  -0.11   0.09
     2   6    -0.05  -0.06   0.01    -0.02  -0.02   0.00     0.10  -0.13   0.06
     3   6    -0.05   0.03  -0.03    -0.02   0.00   0.00     0.13   0.04  -0.01
     4   1    -0.02   0.08   0.02    -0.02   0.02   0.01     0.22   0.15   0.09
     5   1    -0.07   0.04  -0.09    -0.03   0.01  -0.02     0.10   0.08  -0.10
     6   1    -0.05   0.03  -0.04    -0.02   0.00   0.00     0.10   0.06  -0.10
     7   7    -0.02  -0.07   0.07    -0.01  -0.02   0.02     0.08  -0.17  -0.04
     8   1    -0.03  -0.06   0.01    -0.01  -0.02   0.00     0.20  -0.10   0.09
     9   1    -0.05  -0.10   0.15    -0.02  -0.02   0.04     0.09  -0.04  -0.25
    10   1     0.00   0.03   0.09     0.00   0.00   0.03     0.00  -0.39  -0.09
    11   8    -0.11   0.08   0.04    -0.04   0.03   0.01    -0.10   0.08   0.01
    12   1    -0.07   0.10  -0.04    -0.02   0.05  -0.02    -0.01   0.15  -0.10
    13   8    -0.08  -0.02   0.06    -0.03  -0.01   0.01    -0.07  -0.15   0.18
    14  29     0.19   0.01  -0.08     0.07   0.01  -0.02    -0.08   0.26  -0.08
    15  17    -0.03   0.06   0.00     0.00  -0.02   0.00     0.07  -0.33   0.02
    16   6    -0.04   0.03   0.08    -0.06  -0.03  -0.02     0.00   0.04   0.02
    17   6    -0.05   0.00   0.06    -0.11  -0.06  -0.01     0.00   0.05   0.01
    18   6    -0.16  -0.08  -0.19    -0.05   0.03   0.24     0.02  -0.01  -0.04
    19   1     0.05  -0.18  -0.49    -0.25   0.22   0.54     0.05  -0.07  -0.09
    20   1    -0.52  -0.06  -0.29     0.33  -0.02   0.36    -0.06  -0.02  -0.06
    21   1    -0.10  -0.05  -0.08    -0.18  -0.02   0.08     0.08   0.01  -0.02
    22   7    -0.02  -0.03   0.02    -0.05  -0.02  -0.08     0.02   0.02  -0.03
    23   1    -0.06   0.00   0.11    -0.12  -0.06  -0.03    -0.02   0.05   0.04
    24   1     0.03  -0.05   0.05    -0.06  -0.04  -0.06    -0.02  -0.15   0.11
    25   1     0.00  -0.05  -0.01    -0.02  -0.02  -0.10     0.13  -0.07  -0.22
    26   8    -0.04  -0.01   0.09     0.08  -0.02  -0.21     0.01  -0.01   0.03
    27   1    -0.04  -0.04   0.10     0.27   0.06  -0.17     0.01  -0.07   0.05
    28   8    -0.04   0.00   0.10    -0.01   0.06   0.11     0.01   0.01   0.03
                     19                     20                     21
                      A                      A                      A
 Frequencies --    366.1403               386.6243               453.0944
 Red. masses --      2.5126                 2.5921                 3.4293
 Frc consts  --      0.1985                 0.2283                 0.4148
 IR Inten    --     15.6129                 0.9877                23.1747
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.02  -0.01    -0.07   0.08   0.08     0.07  -0.09   0.04
     2   6    -0.01   0.02  -0.01    -0.01   0.12   0.07    -0.03  -0.02   0.08
     3   6    -0.01   0.00   0.00     0.17   0.01   0.00     0.07   0.03  -0.01
     4   1    -0.03  -0.01  -0.01     0.23  -0.02  -0.03     0.29   0.04   0.00
     5   1     0.00   0.00   0.00     0.39   0.05   0.10     0.09   0.02   0.03
     6   1     0.00  -0.02   0.01     0.12  -0.13  -0.20     0.00   0.10  -0.22
     7   7     0.00   0.00   0.01    -0.04  -0.05  -0.10    -0.15   0.24  -0.12
     8   1    -0.01   0.02  -0.02     0.04   0.18  -0.01    -0.16  -0.13   0.21
     9   1     0.01  -0.01   0.02     0.06   0.10  -0.45    -0.20   0.40  -0.36
    10   1     0.02   0.01   0.01    -0.19  -0.41  -0.18    -0.34  -0.01  -0.18
    11   8     0.01  -0.02   0.01    -0.06  -0.12   0.10    -0.02   0.08  -0.06
    12   1    -0.01  -0.03   0.03    -0.12  -0.15   0.26     0.09   0.16  -0.19
    13   8     0.00   0.02  -0.02    -0.07   0.06  -0.06     0.02  -0.14   0.13
    14  29    -0.01  -0.02   0.01     0.02  -0.01  -0.01     0.01  -0.03  -0.01
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    16   6    -0.07   0.13   0.00     0.00   0.00   0.00     0.00   0.02  -0.01
    17   6    -0.04   0.20  -0.03     0.00  -0.01   0.00     0.00   0.03   0.00
    18   6     0.12  -0.02  -0.02    -0.01   0.00   0.00     0.03   0.00   0.01
    19   1     0.10  -0.29  -0.03    -0.01   0.01   0.00     0.01  -0.04   0.03
    20   1     0.01  -0.07  -0.03    -0.01   0.00   0.00     0.04   0.00   0.01
    21   1     0.41   0.05   0.01    -0.02   0.00   0.00     0.08   0.02   0.01
    22   7     0.02  -0.06  -0.11     0.00   0.00   0.00    -0.02  -0.03   0.03
    23   1    -0.04   0.22   0.14    -0.01  -0.01   0.00     0.01   0.03   0.02
    24   1     0.07  -0.34   0.14     0.01   0.02  -0.02     0.00  -0.02   0.02
    25   1     0.01  -0.23  -0.44    -0.01   0.01   0.02    -0.10  -0.04   0.04
    26   8     0.01  -0.05  -0.02     0.00   0.00   0.00     0.01   0.00  -0.01
    27   1     0.11  -0.36   0.10     0.01   0.01   0.00     0.02  -0.06   0.01
    28   8    -0.03  -0.02   0.14     0.00   0.00   0.00     0.00  -0.01  -0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --    514.2262               527.5607               565.7825
 Red. masses --      3.3813                 4.3815                 4.2780
 Frc consts  --      0.5268                 0.7185                 0.8069
 IR Inten    --     16.8990                34.3603                 4.2142
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.01   0.00    -0.06   0.01   0.04
     2   6     0.00   0.00  -0.01     0.02  -0.01  -0.01     0.12   0.01  -0.17
     3   6    -0.01   0.00  -0.01     0.00   0.00   0.01    -0.08  -0.02  -0.07
     4   1    -0.01   0.00  -0.01    -0.02   0.00   0.01    -0.30  -0.05  -0.10
     5   1    -0.02   0.00  -0.01    -0.01   0.00  -0.01    -0.30  -0.07  -0.13
     6   1     0.00   0.01   0.01     0.01   0.00   0.03     0.00   0.08   0.26
     7   7     0.00   0.04  -0.01     0.02  -0.05   0.00     0.21   0.22  -0.11
     8   1    -0.01  -0.01   0.00     0.05   0.01  -0.02     0.07   0.02  -0.25
     9   1    -0.02   0.06  -0.03     0.04  -0.12   0.10     0.07   0.27  -0.07
    10   1     0.01   0.00  -0.02     0.01   0.09   0.03     0.24   0.21  -0.11
    11   8     0.00  -0.01   0.00    -0.01  -0.01   0.01    -0.04  -0.13   0.14
    12   1     0.00  -0.01   0.01    -0.01  -0.01   0.02    -0.07  -0.10   0.41
    13   8    -0.01  -0.01   0.02     0.00   0.02  -0.01    -0.14  -0.05   0.14
    14  29    -0.02   0.00   0.02     0.02   0.02  -0.03     0.01  -0.01  -0.01
    15  17     0.00  -0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    16   6    -0.14  -0.02   0.02    -0.04   0.07  -0.06     0.01   0.01   0.00
    17   6     0.10  -0.02   0.12     0.01   0.11   0.08    -0.01   0.00  -0.01
    18   6     0.01   0.01  -0.07     0.07   0.02   0.03     0.00   0.00   0.01
    19   1     0.19   0.18  -0.30     0.03  -0.10   0.06    -0.02  -0.02   0.03
    20   1    -0.24  -0.09  -0.09     0.06  -0.06   0.06     0.02   0.01   0.01
    21   1    -0.14  -0.03  -0.16     0.23   0.05  -0.01     0.01   0.00   0.01
    22   7     0.24   0.05   0.02    -0.13  -0.07   0.34    -0.02  -0.01   0.00
    23   1     0.13  -0.01   0.19     0.08   0.14   0.20    -0.01   0.00  -0.01
    24   1     0.36   0.28  -0.15    -0.19  -0.06   0.32    -0.01   0.02  -0.03
    25   1     0.26   0.17   0.27    -0.30  -0.10   0.33    -0.06   0.00   0.02
    26   8    -0.01  -0.06  -0.19     0.03  -0.04  -0.15     0.00   0.01   0.01
    27   1     0.29   0.02  -0.11     0.27  -0.38   0.03    -0.02  -0.03   0.02
    28   8    -0.14   0.01   0.07    -0.08  -0.09  -0.16     0.01   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    576.0024               596.6118               632.6506
 Red. masses --      1.1370                 2.0511                 1.5016
 Frc consts  --      0.2223                 0.4301                 0.3541
 IR Inten    --    189.5665                81.5047                61.4461
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01   0.02     0.00   0.00   0.00     0.01   0.01   0.02
     2   6    -0.01  -0.02   0.00     0.01   0.00   0.00     0.00   0.03   0.00
     3   6    -0.01   0.00  -0.03     0.00   0.00   0.00     0.03   0.02   0.02
     4   1     0.03   0.03   0.00     0.00   0.00   0.00     0.04   0.00   0.00
     5   1    -0.02   0.01  -0.05     0.00   0.00   0.00     0.10   0.03   0.05
     6   1     0.00   0.03  -0.02     0.00   0.00   0.00     0.02  -0.02  -0.03
     7   7    -0.02  -0.02   0.00     0.00  -0.01  -0.01    -0.05  -0.04  -0.15
     8   1    -0.03  -0.01  -0.03     0.01   0.00   0.00     0.05   0.05   0.01
     9   1    -0.01  -0.03   0.03     0.01  -0.04   0.04     0.15  -0.45   0.38
    10   1    -0.01   0.01   0.01    -0.02   0.07   0.00    -0.09   0.68   0.00
    11   8    -0.03  -0.04  -0.05     0.00   0.00   0.00     0.00  -0.01   0.01
    12   1     0.45   0.61   0.64    -0.01  -0.01   0.00    -0.02  -0.04   0.00
    13   8     0.02   0.01   0.01     0.00   0.00   0.00    -0.02  -0.03   0.03
    14  29     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.01
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00    -0.05  -0.10   0.01     0.01   0.00   0.02
    17   6     0.00   0.00   0.00     0.05   0.00  -0.07    -0.01   0.02   0.02
    18   6     0.00   0.00   0.00     0.14   0.06  -0.07    -0.02  -0.01   0.01
    19   1     0.00   0.00   0.00     0.09  -0.01  -0.01    -0.01   0.00  -0.01
    20   1     0.00   0.00   0.00     0.19   0.03  -0.05    -0.05  -0.03   0.01
    21   1     0.00   0.00   0.00     0.22   0.07  -0.08    -0.03  -0.01  -0.01
    22   7     0.00   0.00   0.00    -0.06  -0.04   0.07     0.02   0.04  -0.02
    23   1     0.00   0.00   0.00     0.14   0.01  -0.19    -0.03   0.01   0.02
    24   1     0.00   0.00   0.00    -0.16  -0.01   0.03    -0.02  -0.09   0.10
    25   1     0.00   0.00   0.00    -0.17  -0.03   0.11     0.10  -0.02  -0.16
    26   8     0.00   0.00   0.00    -0.07  -0.05  -0.02     0.02  -0.01   0.00
    27   1     0.00   0.01   0.00    -0.17   0.76  -0.27     0.05   0.20  -0.04
    28   8     0.00   0.00   0.00    -0.02   0.05   0.12    -0.01  -0.02  -0.03
                     28                     29                     30
                      A                      A                      A
 Frequencies --    638.4005               695.9806               724.3153
 Red. masses --      1.5651                 1.6153                 4.9439
 Frc consts  --      0.3758                 0.4610                 1.5282
 IR Inten    --     45.7399               141.7938                46.9832
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.02   0.02   0.00     0.18   0.19   0.08
     2   6     0.00   0.00   0.00    -0.02   0.04  -0.01    -0.11   0.25  -0.04
     3   6    -0.01  -0.01  -0.01    -0.02   0.00  -0.02    -0.10   0.00  -0.12
     4   1    -0.02  -0.01  -0.01    -0.03  -0.03  -0.05    -0.13  -0.12  -0.24
     5   1    -0.03  -0.01  -0.01     0.01  -0.01   0.01     0.11   0.00   0.06
     6   1    -0.01   0.00   0.01    -0.02  -0.02  -0.02    -0.11  -0.15  -0.20
     7   7     0.01   0.02   0.05    -0.01   0.01   0.02    -0.06  -0.09   0.10
     8   1    -0.03  -0.01  -0.01    -0.03   0.04  -0.02    -0.05   0.33  -0.19
     9   1    -0.04   0.16  -0.14     0.02   0.03  -0.04     0.04  -0.11   0.03
    10   1     0.05  -0.25   0.00     0.05  -0.12   0.00     0.12  -0.24   0.07
    11   8     0.01   0.00   0.00     0.02  -0.01  -0.01     0.16  -0.06  -0.10
    12   1     0.01   0.01   0.00     0.00  -0.03  -0.01     0.01  -0.20  -0.07
    13   8     0.00   0.01   0.00    -0.01  -0.03   0.03    -0.11  -0.18   0.15
    14  29     0.00  -0.01   0.00     0.00  -0.01  -0.01     0.01   0.02  -0.01
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01   0.01   0.04    -0.01  -0.08   0.00     0.00   0.04  -0.01
    17   6    -0.04   0.08   0.06     0.04  -0.05  -0.01    -0.01   0.01   0.00
    18   6    -0.04  -0.02   0.02     0.03   0.01  -0.02     0.00   0.00   0.00
    19   1    -0.02  -0.03  -0.01     0.05   0.08  -0.05    -0.02  -0.04   0.03
    20   1    -0.11  -0.10   0.04     0.02   0.04  -0.04     0.01   0.00   0.01
    21   1     0.02  -0.01  -0.04    -0.06  -0.01   0.00     0.04   0.01   0.01
    22   7     0.01   0.06  -0.01     0.00   0.13   0.06    -0.01  -0.07  -0.02
    23   1    -0.06   0.07   0.05     0.00  -0.08  -0.12     0.02   0.03   0.06
    24   1     0.00  -0.18   0.20    -0.37  -0.37   0.44     0.16   0.19  -0.23
    25   1     0.14  -0.06  -0.28     0.35  -0.08  -0.44    -0.17   0.04   0.25
    26   8     0.07  -0.06   0.01    -0.04   0.03  -0.04     0.01  -0.01   0.01
    27   1     0.13   0.75  -0.19    -0.03  -0.31   0.06     0.00   0.09  -0.02
    28   8    -0.03  -0.05  -0.09     0.00   0.04   0.02     0.00  -0.02   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    771.8071               788.0645               848.3717
 Red. masses --      3.7571                 4.2112                 2.5149
 Frc consts  --      1.3186                 1.5409                 1.0665
 IR Inten    --     67.2649                 6.3642                25.1940
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.16   0.20   0.35     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.03  -0.12   0.04     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.07  -0.05  -0.09     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.13   0.27   0.22     0.00   0.01   0.01
     5   1     0.00   0.00   0.00    -0.27   0.03  -0.44    -0.01   0.00  -0.01
     6   1     0.00   0.00   0.01    -0.13   0.14  -0.19     0.00   0.01   0.01
     7   7     0.00  -0.01   0.00     0.04   0.02  -0.02     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.09  -0.03  -0.31     0.00   0.00  -0.01
     9   1     0.00  -0.01   0.00    -0.05   0.05   0.02     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.03   0.11   0.00     0.01  -0.01   0.00
    11   8     0.00   0.00   0.00    -0.14  -0.01   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.01    -0.12  -0.07  -0.32     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.07  -0.05  -0.16     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.04  -0.23   0.26     0.00  -0.01   0.00    -0.06   0.22   0.03
    17   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.06  -0.17  -0.04
    18   6     0.09   0.05  -0.05     0.00   0.00   0.00     0.10   0.00  -0.06
    19   1     0.09  -0.04  -0.06     0.00   0.00   0.00     0.08   0.26  -0.01
    20   1     0.04  -0.09   0.00    -0.01  -0.01   0.00     0.31   0.41  -0.18
    21   1     0.24   0.07  -0.16     0.00   0.00   0.00    -0.30  -0.06   0.23
    22   7    -0.08  -0.04  -0.10     0.00   0.01   0.00    -0.06   0.01  -0.03
    23   1     0.11   0.01  -0.32     0.00   0.00  -0.01    -0.19  -0.21   0.17
    24   1     0.03   0.04  -0.15    -0.01  -0.03   0.03    -0.32  -0.01  -0.05
    25   1    -0.19  -0.01  -0.01     0.01  -0.01  -0.03     0.09   0.04   0.00
    26   8     0.14   0.11   0.04     0.00   0.00   0.00     0.07  -0.03   0.06
    27   1     0.60  -0.22   0.29     0.00  -0.01   0.00     0.32   0.13   0.10
    28   8    -0.16   0.05  -0.09     0.00   0.00   0.00    -0.10  -0.06   0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --    875.5611               974.7282               978.7795
 Red. masses --      2.9219                 2.3442                 2.0277
 Frc consts  --      1.3197                 1.3122                 1.1445
 IR Inten    --      6.0700                35.9446                 0.9795
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.16   0.07    -0.02   0.04  -0.05    -0.01   0.01  -0.02
     2   6    -0.05   0.17   0.03    -0.03  -0.06   0.17     0.00  -0.02   0.06
     3   6    -0.11   0.02  -0.11    -0.14  -0.06  -0.02    -0.05  -0.02  -0.01
     4   1    -0.21  -0.30  -0.43     0.28   0.04   0.07     0.09   0.01   0.02
     5   1     0.22  -0.04   0.27     0.18   0.07  -0.04     0.06   0.02  -0.02
     6   1    -0.10  -0.27  -0.20    -0.29  -0.18  -0.56    -0.09  -0.06  -0.18
     7   7     0.09   0.00  -0.02     0.15   0.02  -0.04     0.05   0.00  -0.01
     8   1     0.17   0.18   0.22     0.09  -0.09   0.36     0.03  -0.03   0.12
     9   1     0.24  -0.08  -0.02     0.12   0.06  -0.07     0.04   0.02  -0.02
    10   1     0.13  -0.01  -0.02    -0.10   0.15  -0.02    -0.04   0.05  -0.01
    11   8    -0.14   0.03   0.07     0.07   0.00  -0.04     0.02   0.00  -0.01
    12   1     0.10   0.21  -0.20    -0.03  -0.05   0.13    -0.01  -0.02   0.04
    13   8     0.17  -0.04  -0.03    -0.07   0.04   0.01    -0.02   0.01   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00    -0.01   0.01   0.01     0.03  -0.03  -0.02
    17   6     0.00   0.00   0.00     0.00   0.00  -0.06     0.00  -0.01   0.16
    18   6     0.00   0.00   0.00    -0.05  -0.02  -0.02     0.13   0.03   0.06
    19   1     0.00   0.00   0.00    -0.17  -0.13   0.13     0.47   0.38  -0.37
    20   1     0.01   0.00   0.00     0.12   0.03   0.00    -0.32  -0.06  -0.01
    21   1     0.00   0.00   0.00     0.05   0.02   0.05    -0.20  -0.06  -0.13
    22   7     0.00   0.00   0.00     0.05   0.01   0.03    -0.13   0.00  -0.08
    23   1     0.00   0.00   0.00     0.05   0.01  -0.09    -0.20  -0.06   0.24
    24   1     0.01   0.02  -0.01    -0.03  -0.02   0.04     0.03   0.01  -0.07
    25   1     0.00   0.00   0.01     0.02   0.00   0.03    -0.12  -0.01  -0.10
    26   8     0.00   0.00   0.00     0.01   0.00   0.01    -0.03  -0.01  -0.03
    27   1     0.01   0.00   0.00     0.06   0.01   0.03    -0.16  -0.03  -0.07
    28   8     0.00   0.00   0.00    -0.02   0.00   0.00     0.05   0.00  -0.01
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1074.5182              1087.8700              1110.9963
 Red. masses --      1.4663                 1.8813                 1.4767
 Frc consts  --      0.9975                 1.3118                 1.0739
 IR Inten    --      6.0399                 2.0564                31.2404
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.02   0.00    -0.03  -0.05  -0.05
     2   6     0.00   0.00   0.00     0.16   0.00   0.12    -0.02   0.11   0.07
     3   6     0.00   0.00   0.00     0.00  -0.01  -0.16     0.02  -0.10  -0.02
     4   1     0.02   0.01   0.02    -0.39  -0.14  -0.29     0.05   0.23   0.30
     5   1     0.00   0.01  -0.01    -0.27  -0.16  -0.08    -0.30  -0.05  -0.41
     6   1    -0.01   0.00  -0.02     0.14   0.03   0.31    -0.01   0.24   0.04
     7   7     0.00   0.00   0.00    -0.07  -0.01   0.04     0.01   0.01  -0.01
     8   1    -0.01   0.00   0.00     0.16  -0.07   0.29    -0.30   0.10  -0.18
     9   1     0.02  -0.01   0.01     0.17  -0.06  -0.10     0.44  -0.20  -0.05
    10   1     0.03  -0.02  -0.01    -0.50   0.07   0.05    -0.02  -0.11  -0.03
    11   8     0.00   0.00   0.00     0.02   0.00  -0.01     0.00   0.01   0.01
    12   1     0.00   0.00   0.00    -0.04  -0.05   0.05     0.03   0.02  -0.03
    13   8     0.00   0.00   0.00    -0.03   0.02  -0.01     0.02   0.00   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.02   0.08  -0.03     0.00   0.00   0.00     0.01   0.00   0.00
    17   6     0.11  -0.06   0.00     0.02   0.01  -0.01    -0.03  -0.02   0.04
    18   6    -0.06   0.05   0.08    -0.01  -0.01   0.02     0.00   0.03  -0.04
    19   1     0.05  -0.19  -0.10     0.02   0.01  -0.02    -0.07  -0.06   0.06
    20   1    -0.32  -0.38   0.19    -0.05  -0.02   0.01     0.11   0.02   0.00
    21   1     0.26   0.08  -0.24    -0.04  -0.02   0.00     0.12   0.06   0.00
    22   7    -0.05   0.00  -0.04     0.01   0.00   0.00    -0.03   0.00   0.00
    23   1     0.50   0.04  -0.13     0.01   0.00  -0.04     0.02   0.00   0.10
    24   1    -0.42   0.01  -0.11    -0.05  -0.02   0.01     0.11   0.06  -0.04
    25   1     0.14   0.07   0.05    -0.10  -0.01   0.00     0.22   0.02   0.00
    26   8     0.01  -0.01   0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    27   1     0.05   0.00   0.02     0.02   0.00   0.01    -0.02  -0.01  -0.01
    28   8    -0.01  -0.01   0.01     0.00   0.00   0.00     0.01   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1120.8546              1178.5090              1190.2146
 Red. masses --      1.5931                 2.7531                 2.3753
 Frc consts  --      1.1792                 2.2529                 1.9825
 IR Inten    --     99.0223               286.2127                66.7398
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.03   0.02     0.00   0.00  -0.01     0.00  -0.01  -0.05
     2   6     0.05  -0.05  -0.01     0.06   0.00  -0.01     0.23   0.05  -0.05
     3   6    -0.02   0.04  -0.01    -0.03  -0.01   0.01    -0.10  -0.07   0.03
     4   1    -0.04  -0.11  -0.15     0.09   0.01   0.03     0.33   0.08   0.17
     5   1     0.10   0.00   0.15     0.05   0.03  -0.03     0.12   0.10  -0.18
     6   1     0.00  -0.10  -0.01    -0.06  -0.03  -0.11    -0.22  -0.06  -0.38
     7   7    -0.03   0.01   0.00    -0.05   0.02   0.00    -0.16   0.04   0.03
     8   1     0.16  -0.09   0.17     0.11   0.00   0.05     0.45   0.12  -0.01
     9   1    -0.08   0.01   0.04     0.05  -0.08   0.07    -0.02  -0.14   0.18
    10   1     0.07  -0.02   0.00     0.15  -0.11  -0.01     0.29  -0.23   0.00
    11   8     0.00   0.00   0.00    -0.01   0.00   0.01    -0.03  -0.01   0.04
    12   1    -0.03  -0.02   0.04    -0.02   0.00   0.02    -0.02   0.01   0.04
    13   8    -0.02   0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01   0.00   0.00     0.02  -0.02   0.05    -0.01   0.00  -0.01
    17   6    -0.07  -0.07   0.10     0.25   0.12   0.07    -0.05  -0.01  -0.04
    18   6     0.01   0.08  -0.09    -0.07  -0.13  -0.03     0.02   0.01   0.02
    19   1    -0.17  -0.18   0.13    -0.24   0.00   0.21     0.09   0.04  -0.08
    20   1     0.27   0.01   0.01     0.21   0.18  -0.08    -0.10  -0.04   0.01
    21   1     0.36   0.17  -0.03    -0.29  -0.14   0.34    -0.01   0.00  -0.08
    22   7    -0.07   0.00  -0.01    -0.14   0.01  -0.06     0.04  -0.01   0.02
    23   1     0.09  -0.01   0.25     0.38   0.16   0.09    -0.12  -0.03  -0.08
    24   1     0.22   0.11  -0.07     0.23   0.08  -0.07    -0.05  -0.01   0.01
    25   1     0.58   0.07  -0.03    -0.02  -0.02  -0.18    -0.04  -0.01   0.06
    26   8    -0.01  -0.01  -0.01    -0.09  -0.02  -0.05     0.03   0.01   0.02
    27   1    -0.07  -0.02  -0.03     0.27   0.04   0.06    -0.06  -0.01  -0.01
    28   8     0.02   0.00  -0.01     0.02   0.01   0.01    -0.01   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1214.4692              1238.4019              1257.2849
 Red. masses --      1.2303                 1.2126                 1.8910
 Frc consts  --      1.0691                 1.0957                 1.7612
 IR Inten    --    105.3681                85.9026               175.7816
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.04  -0.06   0.01     0.00   0.01   0.00     0.00   0.00   0.00
     3   6     0.02   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.06  -0.04  -0.07     0.00   0.00   0.00    -0.01   0.00   0.00
     5   1    -0.01  -0.03   0.10     0.00   0.00  -0.01    -0.01   0.00  -0.01
     6   1     0.06  -0.03   0.11     0.00   0.00   0.00     0.00   0.00   0.00
     7   7    -0.03   0.06  -0.03     0.01  -0.01   0.00     0.00  -0.01   0.00
     8   1    -0.17  -0.23   0.31     0.01   0.02  -0.04     0.01   0.02  -0.02
     9   1     0.46  -0.32   0.14    -0.06   0.04  -0.02    -0.05   0.03  -0.02
    10   1     0.48  -0.36  -0.09    -0.06   0.05   0.01    -0.03   0.04   0.01
    11   8     0.00   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.11  -0.07   0.13     0.02   0.01  -0.02     0.02   0.01  -0.03
    13   8    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00  -0.01    -0.01   0.06  -0.02    -0.05  -0.05  -0.07
    17   6    -0.01   0.01  -0.04     0.02  -0.05  -0.05     0.04   0.05  -0.02
    18   6     0.01  -0.01   0.02     0.00   0.01   0.04     0.00  -0.05   0.01
    19   1     0.06   0.05  -0.05     0.08   0.00  -0.08     0.00   0.06   0.02
    20   1    -0.07  -0.01   0.00    -0.10  -0.08   0.05    -0.01   0.05  -0.03
    21   1    -0.07  -0.03  -0.02     0.00  -0.01  -0.09    -0.16  -0.08   0.09
    22   7     0.00  -0.01   0.02    -0.06   0.01   0.05    -0.05   0.00   0.01
    23   1    -0.04   0.00  -0.10    -0.05  -0.12  -0.50     0.24   0.11   0.10
    24   1     0.05   0.03  -0.01     0.73   0.09   0.12     0.17   0.08  -0.03
    25   1     0.02  -0.01   0.01     0.11  -0.10  -0.23     0.24   0.01  -0.05
    26   8     0.01   0.00   0.01    -0.01  -0.01   0.01     0.17   0.03   0.03
    27   1    -0.01   0.00   0.00     0.13   0.01   0.05    -0.79  -0.13  -0.25
    28   8    -0.01   0.00   0.00    -0.01  -0.01   0.01    -0.11   0.00   0.02
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1266.2330              1312.8893              1333.0408
 Red. masses --      1.3282                 1.4552                 1.2270
 Frc consts  --      1.2547                 1.4779                 1.2846
 IR Inten    --    198.5761                18.7943                 3.9735
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.02  -0.05     0.00   0.00   0.00     0.02   0.01   0.00
     2   6     0.00   0.03  -0.01     0.00   0.01   0.01    -0.06   0.06   0.01
     3   6     0.00  -0.01   0.00     0.01   0.00  -0.01     0.05  -0.07  -0.03
     4   1     0.03   0.02   0.03    -0.02   0.01   0.00    -0.08   0.11   0.14
     5   1     0.01   0.01  -0.04    -0.02  -0.01  -0.02    -0.18  -0.08  -0.19
     6   1     0.00   0.04   0.02     0.01   0.02   0.01     0.06   0.19   0.11
     7   7     0.01  -0.03   0.01     0.01  -0.01   0.00     0.00  -0.03  -0.04
     8   1    -0.06  -0.03   0.09     0.03   0.02   0.00     0.33  -0.01   0.58
     9   1    -0.13   0.08  -0.03    -0.12   0.07  -0.02    -0.43   0.13   0.10
    10   1    -0.07   0.08   0.02    -0.03   0.07   0.01     0.37   0.05  -0.02
    11   8    -0.05   0.06  -0.02     0.00   0.00   0.00    -0.01  -0.01   0.01
    12   1    -0.59  -0.31   0.69    -0.01   0.00   0.01     0.07   0.04  -0.08
    13   8     0.08  -0.06   0.01     0.00   0.00   0.00    -0.01   0.01   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00  -0.03   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.09   0.07  -0.10     0.01   0.00   0.01
    18   6     0.00   0.00   0.00     0.04  -0.06   0.05     0.00   0.00   0.00
    19   1    -0.01  -0.01   0.00     0.15   0.20  -0.08    -0.01  -0.01   0.01
    20   1     0.01   0.00   0.00    -0.14   0.10  -0.07     0.01  -0.01   0.00
    21   1     0.01   0.00   0.00    -0.20  -0.11  -0.01     0.01   0.01   0.00
    22   7     0.00   0.00   0.00    -0.02  -0.05   0.04     0.00   0.00   0.00
    23   1     0.01   0.00   0.00     0.29   0.21   0.09    -0.03  -0.02  -0.01
    24   1     0.02   0.00   0.01    -0.09   0.12  -0.14     0.00  -0.02   0.02
    25   1    -0.01   0.00  -0.01     0.67   0.08   0.13    -0.05   0.00   0.00
    26   8     0.00   0.00   0.00    -0.03   0.01   0.02     0.00   0.00   0.00
    27   1    -0.02   0.00  -0.01     0.32   0.07   0.12    -0.01   0.00  -0.01
    28   8     0.00   0.00   0.00     0.03   0.01   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1378.7048              1388.5906              1427.9341
 Red. masses --      1.5002                 1.8469                 1.4316
 Frc consts  --      1.6801                 2.0982                 1.7198
 IR Inten    --     12.0354               293.6501                96.7872
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.11  -0.08   0.10    -0.04  -0.02   0.06
     2   6     0.00   0.00  -0.01     0.00  -0.02   0.14    -0.11  -0.04  -0.09
     3   6     0.00   0.00   0.00     0.01   0.02  -0.04     0.03  -0.03   0.02
     4   1     0.01   0.00   0.00    -0.12  -0.03  -0.09    -0.02   0.05   0.09
     5   1     0.00   0.00   0.00    -0.12  -0.06   0.03    -0.01   0.00  -0.06
     6   1     0.00   0.00   0.00     0.04  -0.08   0.02     0.00   0.09  -0.02
     7   7     0.00   0.00   0.00    -0.02   0.02  -0.05     0.00   0.05   0.04
     8   1     0.00  -0.01   0.02     0.21   0.34  -0.55     0.75   0.23   0.06
     9   1     0.02  -0.01   0.00    -0.31   0.03   0.19     0.41  -0.09  -0.11
    10   1     0.00  -0.01   0.00     0.44  -0.08  -0.06    -0.30  -0.02   0.02
    11   8     0.00   0.00   0.00     0.08   0.04  -0.08     0.03   0.01  -0.04
    12   1     0.00   0.00  -0.01    -0.13  -0.12   0.21    -0.07  -0.05   0.10
    13   8     0.00   0.00   0.00     0.01   0.01  -0.01     0.01  -0.01  -0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.03   0.07   0.06     0.00   0.00   0.00    -0.01  -0.01  -0.02
    17   6    -0.12  -0.02   0.10     0.00   0.00   0.01    -0.01  -0.01  -0.01
    18   6     0.04  -0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.03   0.18   0.02     0.00   0.00   0.00     0.00  -0.01   0.00
    20   1     0.10   0.18  -0.11     0.01   0.00   0.00     0.00   0.01   0.00
    21   1    -0.04  -0.05   0.09     0.01   0.00   0.01    -0.01   0.00  -0.01
    22   7     0.03   0.01  -0.02     0.00   0.00   0.00     0.00   0.01   0.00
    23   1     0.63   0.12  -0.59     0.00  -0.01  -0.04     0.09   0.03   0.08
    24   1    -0.07  -0.07   0.04    -0.01  -0.01   0.01     0.05   0.00   0.02
    25   1    -0.16   0.02   0.05    -0.03   0.00   0.01    -0.05  -0.01  -0.03
    26   8    -0.01  -0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.01
    27   1    -0.21  -0.05  -0.09    -0.01   0.00  -0.01     0.05   0.01   0.02
    28   8     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1442.1696              1474.0956              1478.9560
 Red. masses --      1.4671                 1.2621                 1.2949
 Frc consts  --      1.7979                 1.6158                 1.6687
 IR Inten    --     65.3516                10.0672                22.8592
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.03   0.02  -0.06
     2   6     0.02   0.01   0.01     0.00   0.00   0.00    -0.02  -0.03   0.04
     3   6    -0.01   0.00   0.00     0.00   0.00   0.00    -0.06  -0.02  -0.11
     4   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.31   0.36   0.28
     5   1     0.00   0.00   0.01     0.00   0.00   0.00     0.31  -0.11   0.44
     6   1     0.00  -0.02   0.01     0.00   0.00   0.00     0.14   0.03   0.52
     7   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
     8   1    -0.12  -0.04   0.00     0.01   0.00   0.00     0.17   0.12  -0.16
     9   1    -0.05  -0.01   0.05     0.01   0.00  -0.01     0.01   0.00   0.01
    10   1     0.08  -0.03  -0.01    -0.01   0.01   0.00     0.03  -0.01  -0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.02
    12   1     0.01   0.01  -0.02     0.00   0.00   0.00     0.01   0.01  -0.05
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.05  -0.05  -0.12    -0.02   0.00  -0.04     0.00   0.00   0.00
    17   6    -0.06  -0.07  -0.01     0.00   0.02   0.05     0.00   0.00   0.00
    18   6     0.03   0.01  -0.01     0.10   0.05  -0.07     0.00   0.00   0.00
    19   1    -0.02  -0.08   0.06    -0.31  -0.16   0.46     0.00   0.00   0.00
    20   1    -0.05   0.00  -0.03    -0.46  -0.34  -0.03     0.00   0.00   0.00
    21   1    -0.11  -0.03  -0.02    -0.40  -0.04   0.25     0.00   0.00   0.00
    22   7     0.00   0.07   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    23   1     0.53   0.15   0.44    -0.10  -0.05  -0.22     0.00   0.00   0.00
    24   1     0.26  -0.06   0.17    -0.09   0.01  -0.04     0.00   0.00   0.00
    25   1    -0.43  -0.04  -0.12     0.10   0.02   0.04     0.00   0.00   0.00
    26   8     0.01   0.02   0.05     0.01   0.00   0.01     0.00   0.00   0.00
    27   1     0.29   0.07   0.13     0.06   0.01   0.03     0.00   0.00   0.00
    28   8     0.01   0.00   0.01     0.01   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1507.5254              1513.4990              1543.2874
 Red. masses --      1.9261                 1.9185                 1.0465
 Frc consts  --      2.5790                 2.5893                 1.4686
 IR Inten    --     72.4643               138.8560                14.6666
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00  -0.01    -0.11  -0.07   0.16     0.00   0.00   0.00
     2   6     0.00   0.00   0.01     0.06   0.06  -0.08     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.07  -0.05  -0.02     0.00   0.00   0.00
     4   1    -0.01   0.00   0.00     0.15   0.00   0.03     0.00   0.00   0.00
     5   1    -0.02  -0.01   0.00     0.57   0.21  -0.05     0.00   0.00   0.00
     6   1     0.00  -0.02  -0.01    -0.02   0.44   0.31     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00  -0.02   0.01     0.00   0.00   0.00
     8   1     0.01   0.01  -0.01    -0.31  -0.22   0.27     0.00   0.00   0.00
     9   1    -0.02   0.00   0.01    -0.02   0.04  -0.08     0.00   0.00   0.00
    10   1     0.01  -0.01   0.00    -0.02   0.07   0.02     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.07   0.02  -0.07     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.02  -0.05   0.05     0.00   0.00   0.00
    13   8     0.00   0.00   0.00    -0.01   0.02  -0.02     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.10   0.06   0.20     0.00   0.00   0.01     0.00   0.00   0.00
    17   6    -0.02  -0.04  -0.11     0.00   0.00   0.00     0.03  -0.01   0.01
    18   6     0.05   0.05   0.03     0.00   0.00   0.00     0.02  -0.04   0.03
    19   1    -0.03  -0.50   0.07     0.00  -0.02   0.00    -0.23   0.15   0.36
    20   1    -0.13   0.01  -0.01    -0.01   0.00   0.00    -0.41   0.48  -0.30
    21   1    -0.46  -0.11  -0.31    -0.02  -0.01  -0.01     0.28  -0.01  -0.47
    22   7     0.00   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.17   0.07   0.37     0.01   0.00   0.01    -0.05  -0.04   0.01
    24   1     0.13   0.02   0.03     0.00   0.00   0.00     0.01  -0.01   0.01
    25   1    -0.07  -0.03  -0.08     0.00   0.00   0.00    -0.01   0.00   0.00
    26   8    -0.03  -0.02  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.31  -0.07  -0.15    -0.01   0.00  -0.01    -0.01   0.00   0.00
    28   8    -0.02  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1546.1295              1557.1671              1557.5486
 Red. masses --      1.0502                 1.2297                 1.2133
 Frc consts  --      1.4791                 1.7567                 1.7342
 IR Inten    --     14.6221                98.7765                56.7482
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01   0.02    -0.05  -0.03   0.07     0.00   0.00   0.00
     2   6    -0.02   0.02  -0.01     0.04   0.05  -0.07     0.00   0.00   0.01
     3   6    -0.03   0.03   0.01     0.02   0.02  -0.03     0.00   0.00   0.00
     4   1     0.62  -0.16  -0.17     0.02   0.37   0.34     0.00  -0.03  -0.03
     5   1    -0.26   0.07  -0.32    -0.37  -0.33   0.43     0.03   0.03  -0.04
     6   1     0.16  -0.47   0.36     0.00  -0.40  -0.23     0.00   0.03   0.02
     7   7     0.00  -0.01   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
     8   1     0.02   0.00   0.09    -0.15  -0.12   0.17     0.01   0.01  -0.01
     9   1     0.01   0.02  -0.04     0.01   0.01  -0.04    -0.01   0.00   0.01
    10   1     0.01   0.04   0.01    -0.06   0.05   0.02     0.01  -0.01   0.00
    11   8     0.01   0.00  -0.01     0.03   0.01  -0.03     0.00   0.00   0.00
    12   1     0.00  -0.01  -0.01    -0.01  -0.02   0.04     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.01     0.04   0.02   0.07
    17   6     0.00   0.00   0.00     0.00   0.00  -0.01    -0.01  -0.04  -0.08
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.03
    19   1     0.00   0.00   0.00     0.00   0.04   0.01    -0.06   0.56   0.14
    20   1     0.00   0.00   0.00    -0.02  -0.03   0.00    -0.30  -0.30   0.03
    21   1     0.00   0.00   0.00     0.03   0.01   0.04     0.38   0.13   0.44
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    23   1     0.00   0.00   0.00     0.01   0.00   0.02     0.08   0.02   0.24
    24   1     0.00   0.00   0.00     0.01   0.00   0.00     0.11   0.00   0.04
    25   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.08  -0.02  -0.05
    26   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.02
    27   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.09  -0.02  -0.04
    28   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1709.1827              1722.2031              1819.2637
 Red. masses --      1.0900                 1.0919                 8.4187
 Frc consts  --      1.8761                 1.9081                16.4167
 IR Inten    --    107.8181                69.0986              1054.2028
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00    -0.02   0.01   0.00     0.48  -0.40   0.09
     2   6     0.00   0.01   0.00     0.00   0.02  -0.01    -0.02   0.05  -0.03
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
     4   1     0.02   0.00   0.00     0.04   0.00   0.00     0.02   0.06   0.04
     5   1     0.00   0.00  -0.01     0.00   0.00  -0.02     0.02  -0.02   0.05
     6   1     0.00   0.00   0.01     0.01  -0.01   0.03    -0.01  -0.01  -0.01
     7   7     0.02   0.01  -0.01     0.05   0.03  -0.03     0.01   0.00   0.01
     8   1    -0.01   0.00   0.02    -0.02  -0.01   0.05     0.00   0.10  -0.15
     9   1    -0.08  -0.07   0.21    -0.27  -0.18   0.58    -0.07  -0.03   0.12
    10   1    -0.17  -0.17  -0.05    -0.45  -0.46  -0.13    -0.18  -0.09  -0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.04  -0.01
    12   1     0.00   0.00   0.00     0.01   0.00  -0.01    -0.31  -0.18   0.36
    13   8     0.00   0.00   0.00     0.01  -0.01   0.00    -0.27   0.23  -0.06
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.02   0.00   0.00     0.00   0.00   0.00     0.21  -0.01  -0.08
    17   6     0.01   0.01  -0.02     0.00   0.00   0.01    -0.02   0.01   0.02
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00  -0.02   0.01     0.00   0.01   0.00     0.01   0.01   0.00
    21   1    -0.02   0.00   0.01     0.01   0.00   0.00     0.01   0.00  -0.01
    22   7    -0.03   0.01  -0.06     0.01   0.00   0.02     0.00   0.00   0.00
    23   1    -0.03   0.00   0.00     0.00   0.00  -0.01    -0.01   0.00  -0.01
    24   1     0.20  -0.46   0.42    -0.08   0.17  -0.15    -0.05   0.04  -0.05
    25   1     0.10   0.31   0.58     0.00  -0.11  -0.21     0.01  -0.02  -0.05
    26   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.12   0.02   0.05
    28   8    -0.01   0.00   0.00     0.00   0.00   0.00    -0.13   0.01   0.05
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1831.4303              3147.1217              3152.2864
 Red. masses --      9.8255                 1.0382                 1.0357
 Frc consts  --     19.4172                 6.0584                 6.0638
 IR Inten    --    363.8165                16.2626                 8.1978
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.19   0.16  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02  -0.04
     4   1    -0.01  -0.02  -0.02     0.00   0.00   0.00    -0.01  -0.41   0.41
     5   1    -0.01   0.01  -0.02     0.00   0.00   0.00    -0.22   0.55   0.24
     6   1     0.01   0.00   0.01     0.00   0.00   0.00     0.47   0.06  -0.16
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00  -0.03   0.06     0.00   0.00   0.00     0.02  -0.04  -0.02
     9   1     0.00   0.05  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.10   0.05   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.12   0.07  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.11  -0.09   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.64  -0.04  -0.24     0.00   0.00   0.00     0.00   0.00   0.00
    17   6    -0.05   0.02   0.07     0.00   0.01   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.03  -0.04   0.03     0.00   0.00   0.00
    19   1     0.00  -0.01   0.00     0.35  -0.04   0.26     0.00   0.00   0.00
    20   1     0.02   0.03   0.01     0.12  -0.21  -0.48     0.00   0.00   0.00
    21   1     0.02   0.00  -0.02    -0.17   0.69  -0.07     0.00   0.00   0.00
    22   7     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.01   0.00  -0.01     0.02  -0.07   0.01     0.00   0.00   0.00
    24   1    -0.14   0.09  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.02  -0.06  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    26   8    -0.07   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.35   0.06   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    28   8    -0.39   0.02   0.14     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3176.7546              3178.0146              3225.5567
 Red. masses --      1.0840                 1.0875                 1.1035
 Frc consts  --      6.4453                 6.4714                 6.7645
 IR Inten    --      6.2085                 7.9200                17.8351
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.03  -0.07  -0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00  -0.07   0.07     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.02  -0.05  -0.02     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.07   0.01  -0.03     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.01   0.00    -0.33   0.86   0.34     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.02  -0.08   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    18   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.04  -0.08  -0.04
    19   1     0.07  -0.01   0.06     0.00   0.00   0.00    -0.15   0.00  -0.12
    20   1     0.03  -0.05  -0.12     0.00   0.00   0.00    -0.15   0.27   0.64
    21   1     0.01  -0.04   0.00     0.00   0.00   0.00    -0.15   0.63  -0.08
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.27   0.94  -0.11     0.00  -0.01   0.00    -0.04   0.14  -0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3236.4358              3243.6823              3248.3561
 Red. masses --      1.1056                 1.1038                 1.1031
 Frc consts  --      6.8232                 6.8428                 6.8582
 IR Inten    --     10.5042                12.0474                10.3786
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.02  -0.09   0.02    -0.08  -0.01   0.05     0.00   0.00   0.00
     4   1     0.01   0.49  -0.51    -0.01   0.28  -0.27     0.00   0.00   0.00
     5   1    -0.23   0.59   0.27     0.10  -0.28  -0.11     0.00   0.00   0.00
     6   1    -0.05  -0.02   0.02     0.81   0.11  -0.26     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.04   0.10   0.04     0.01  -0.04  -0.02     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.01  -0.08
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.70  -0.06   0.51
    20   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.17   0.38
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.20   0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.03   0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3608.8207              3615.2517              3682.2752
 Red. masses --      1.0534                 1.0535                 1.0927
 Frc consts  --      8.0829                 8.1129                 8.7296
 IR Inten    --     36.4775                51.6671                65.6252
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.03   0.05  -0.02     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     9   1     0.00   0.01   0.01    -0.33  -0.59  -0.38     0.00   0.01   0.00
    10   1     0.00   0.00  -0.01    -0.01  -0.10   0.62     0.00   0.00   0.02
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.02  -0.06     0.00   0.00   0.00     0.01  -0.08  -0.02
    23   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    24   1    -0.08   0.42   0.43     0.00   0.00   0.00    -0.11   0.53   0.59
    25   1     0.09  -0.72   0.33     0.00  -0.01   0.01    -0.05   0.54  -0.27
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3687.0218              3897.0650              3929.3883
 Red. masses --      1.0931                 1.0654                 1.0675
 Frc consts  --      8.7548                 9.5329                 9.7107
 IR Inten    --     78.4005               223.8040               257.4328
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7    -0.02  -0.02  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.26   0.49   0.28     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.02  -0.16   0.76     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.04  -0.01
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.70  -0.69   0.17
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00    -0.02   0.02   0.06     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.31  -0.25  -0.91     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number 29 and mass  62.92960
 Atom    15 has atomic number 17 and mass  34.96885
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  8 and mass  15.99491
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  8 and mass  15.99491
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2176.269905714.138456036.97410
           X            0.99999  -0.00439   0.00221
           Y            0.00457   0.99585  -0.09088
           Z           -0.00180   0.09089   0.99586
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03980     0.01516     0.01435
 Rotational constants (GHZ):           0.82928     0.31584     0.29895
 Zero-point vibrational energy     611869.2 (Joules/Mol)
                                  146.24025 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     47.98    58.06    77.30    91.59   122.21
          (Kelvin)            143.07   172.49   201.74   245.48   267.49
                              282.84   341.32   343.49   353.69   372.01
                              410.10   425.88   461.52   526.79   556.27
                              651.90   739.86   759.04   814.03   828.74
                              858.39   910.24   918.51  1001.36  1042.13
                             1110.46  1133.85  1220.62  1259.74  1402.41
                             1408.24  1545.99  1565.20  1598.47  1612.66
                             1695.61  1712.45  1747.35  1781.78  1808.95
                             1821.82  1888.95  1917.95  1983.65  1997.87
                             2054.48  2074.96  2120.89  2127.89  2168.99
                             2177.58  2220.44  2224.53  2240.41  2240.96
                             2459.13  2477.86  2617.51  2635.02  4528.00
                             4535.43  4570.64  4572.45  4640.85  4656.50
                             4666.93  4673.65  5192.28  5201.53  5297.97
                             5304.80  5607.00  5653.51
 
 Zero-point correction=                           0.233049 (Hartree/Particle)
 Thermal correction to Energy=                    0.250109
 Thermal correction to Enthalpy=                  0.251053
 Thermal correction to Gibbs Free Energy=         0.186136
 Sum of electronic and zero-point Energies=          -2747.359163
 Sum of electronic and thermal Energies=             -2747.342103
 Sum of electronic and thermal Enthalpies=           -2747.341159
 Sum of electronic and thermal Free Energies=        -2747.406076
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.946             59.788            136.628
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.684
 Vibrational            155.168             53.827             59.822
 Vibration     1          0.594              1.983              5.620
 Vibration     2          0.594              1.981              5.242
 Vibration     3          0.596              1.976              4.675
 Vibration     4          0.597              1.972              4.341
 Vibration     5          0.601              1.960              3.773
 Vibration     6          0.604              1.950              3.465
 Vibration     7          0.609              1.933              3.102
 Vibration     8          0.615              1.913              2.801
 Vibration     9          0.626              1.879              2.429
 Vibration    10          0.632              1.859              2.268
 Vibration    11          0.636              1.845              2.165
 Vibration    12          0.656              1.784              1.824
 Vibration    13          0.657              1.781              1.812
 Vibration    14          0.660              1.770              1.760
 Vibration    15          0.667              1.748              1.671
 Vibration    16          0.683              1.701              1.503
 Vibration    17          0.690              1.681              1.439
 Vibration    18          0.706              1.634              1.306
 Vibration    19          0.739              1.542              1.096
 Vibration    20          0.755              1.499              1.013
 Vibration    21          0.812              1.354              0.786
 Vibration    22          0.869              1.218              0.623
 Vibration    23          0.883              1.189              0.593
 Vibration    24          0.922              1.105              0.512
 Vibration    25          0.932              1.083              0.493
 Vibration    26          0.954              1.039              0.456
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.241793D-85        -85.616556       -197.139406
 Total V=0       0.378586D+22         21.578164         49.685560
 Vib (Bot)       0.216283-100       -100.664978       -231.789678
 Vib (Bot)    1  0.620762D+01          0.792925          1.825777
 Vib (Bot)    2  0.512733D+01          0.709891          1.634585
 Vib (Bot)    3  0.384602D+01          0.585011          1.347039
 Vib (Bot)    4  0.324260D+01          0.510894          1.176377
 Vib (Bot)    5  0.242271D+01          0.384301          0.884886
 Vib (Bot)    6  0.206415D+01          0.314742          0.724720
 Vib (Bot)    7  0.170460D+01          0.231623          0.533331
 Vib (Bot)    8  0.145011D+01          0.161400          0.371638
 Vib (Bot)    9  0.118090D+01          0.072213          0.166277
 Vib (Bot)   10  0.107810D+01          0.032659          0.075199
 Vib (Bot)   11  0.101563D+01          0.006738          0.015514
 Vib (Bot)   12  0.827577D+00         -0.082191         -0.189253
 Vib (Bot)   13  0.821790D+00         -0.085239         -0.196270
 Vib (Bot)   14  0.795503D+00         -0.099358         -0.228781
 Vib (Bot)   15  0.751724D+00         -0.123941         -0.285385
 Vib (Bot)   16  0.672714D+00         -0.172169         -0.396434
 Vib (Bot)   17  0.643927D+00         -0.191163         -0.440170
 Vib (Bot)   18  0.585763D+00         -0.232278         -0.534841
 Vib (Bot)   19  0.498544D+00         -0.302297         -0.696063
 Vib (Bot)   20  0.465474D+00         -0.332104         -0.764698
 Vib (Bot)   21  0.377528D+00         -0.423051         -0.974110
 Vib (Bot)   22  0.315555D+00         -0.500925         -1.153422
 Vib (Bot)   23  0.303836D+00         -0.517360         -1.191266
 Vib (Bot)   24  0.273154D+00         -0.563592         -1.297718
 Vib (Bot)   25  0.265610D+00         -0.575756         -1.325727
 Vib (Bot)   26  0.251151D+00         -0.600064         -1.381699
 Vib (V=0)       0.338643D+07          6.529742         15.035288
 Vib (V=0)    1  0.672772D+01          0.827868          1.906237
 Vib (V=0)    2  0.565165D+01          0.752176          1.731948
 Vib (V=0)    3  0.437838D+01          0.641314          1.476680
 Vib (V=0)    4  0.378093D+01          0.577598          1.329969
 Vib (V=0)    5  0.297376D+01          0.473307          1.089829
 Vib (V=0)    6  0.262385D+01          0.418939          0.964642
 Vib (V=0)    7  0.227642D+01          0.357252          0.822603
 Vib (V=0)    8  0.203389D+01          0.308327          0.709949
 Vib (V=0)    9  0.178239D+01          0.251003          0.577956
 Vib (V=0)   10  0.168840D+01          0.227476          0.523782
 Vib (V=0)   11  0.163204D+01          0.212731          0.489831
 Vib (V=0)   12  0.146689D+01          0.166399          0.383147
 Vib (V=0)   13  0.146195D+01          0.164931          0.379768
 Vib (V=0)   14  0.143959D+01          0.158238          0.364357
 Vib (V=0)   15  0.140282D+01          0.147003          0.338487
 Vib (V=0)   16  0.133818D+01          0.126514          0.291310
 Vib (V=0)   17  0.131526D+01          0.119010          0.274031
 Vib (V=0)   18  0.127014D+01          0.103852          0.239128
 Vib (V=0)   19  0.120608D+01          0.081375          0.187374
 Vib (V=0)   20  0.118313D+01          0.073032          0.168163
 Vib (V=0)   21  0.112652D+01          0.051739          0.119133
 Vib (V=0)   22  0.109125D+01          0.037924          0.087323
 Vib (V=0)   23  0.108508D+01          0.035461          0.081652
 Vib (V=0)   24  0.106975D+01          0.029282          0.067424
 Vib (V=0)   25  0.106617D+01          0.027826          0.064073
 Vib (V=0)   26  0.105953D+01          0.025114          0.057828
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.310161D+07          6.491588         14.947433
 
                                                      Alanine_RR_Cis_Neu_CuCl_2
                                                             IR Spectrum
 
     3 3    33 33       33333333                                    1111111111111111111111111111                                     
     9 8    66 66       22221111                                    8877555555444433332222111100998877766655555433322222211111       
     2 9    88 10       44327754                                    3120554410774287316531972187777487293397621586298543398742986543 
     9 7    72 59       84668727                                    1929876338942899336784091185956882468376684376165969776100954403 
 
     X X    XX XX       XXXXXXXX                                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     X X                                                            XX X X  X    XX   XXXX XX          X  XX                         
     X X                                                            XX      X     X   XX   X           X   X                         
     X X                                                            XX            X   X    X               X                         
     X                                                              XX            X        X                                         
                                                                    XX            X                                                  
                                                                    XX                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000678   -0.000006153   -0.000006142
      2        6          -0.000002120    0.000000176   -0.000003683
      3        6           0.000003919   -0.000002664    0.000000346
      4        1           0.000001720   -0.000000490   -0.000004837
      5        1           0.000002484   -0.000001925   -0.000006079
      6        1           0.000001015   -0.000000134   -0.000003763
      7        7           0.000001519    0.000000024    0.000000053
      8        1          -0.000002058    0.000001471   -0.000004513
      9        1          -0.000000527   -0.000000458    0.000001319
     10        1           0.000002115    0.000000701   -0.000001336
     11        8          -0.000003381   -0.000006007   -0.000005649
     12        1          -0.000002643   -0.000007170   -0.000004275
     13        8          -0.000001264   -0.000003016   -0.000000764
     14       29          -0.000001089    0.000000142   -0.000002089
     15       17           0.000000657   -0.000001050   -0.000001930
     16        6          -0.000001105   -0.000002009    0.000003240
     17        6           0.000000104    0.000003091    0.000002956
     18        6           0.000001060    0.000003229    0.000004749
     19        1           0.000000073    0.000003614    0.000005880
     20        1           0.000002530    0.000004602    0.000004302
     21        1           0.000000589    0.000003993    0.000005135
     22        7           0.000000910    0.000003678    0.000001023
     23        1           0.000000497    0.000001642    0.000002610
     24        1           0.000002432    0.000002239    0.000000134
     25        1           0.000001715    0.000002296    0.000001806
     26        8          -0.000002524    0.000000662    0.000004956
     27        1          -0.000004221    0.000000299    0.000005125
     28        8          -0.000001729   -0.000000783    0.000001425
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007170 RMS     0.000002998
 Red2BG is reusing G-inverse.
 Leave Link  716 at Tue Jul 13 15:32:05 2021, MaxMem=  4294967296 cpu:        13.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
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 2)\ACF6\13-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Alanine_RR_Cis_N
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 WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL      
 Job cpu time:       2 days 22 hours  3 minutes 53.9 seconds.
 File lengths (MBytes):  RWF=   1200 Int=      0 D2E=      0 Chk=     30 Scr=      2
 Normal termination of Gaussian 09 at Tue Jul 13 15:32:05 2021.
